mqaprna.py ver: c052aa7-dirty start 2020-10-03 15:30:47 -------------------------- ---------------------------------------------------- Seq ss fn /home/mqapRNA/mqapRNAweb/media/jobs/46a2e56d-c7b2-4796-a98b-87dee5535df5/ss.txt Output csv /home/mqapRNA/mqapRNAweb/media/jobs/46a2e56d-c7b2-4796-a98b-87dee5535df5/46a2e56_raw.csv Input files #5 ['input/17_Bujnicki_7_rpr.pdb', 'input/17_Das_1_rpr.pdb', 'input/17_Das_4_rpr.pdb'] RNAkb 5pt Model path /home/magnus/Dropbox/WORK_/mqaprna-papier/SVMlin.rda Multiprocessing on Verbose off Ignore pdb fn off Methods ClashScore,AnalyzeGeometry,FARNA,SimRNA_0,RNAscore,eSCORE,RNAkb,SSAgreement,FARNA_hires,RASP,RNAkb_all,RNA3DCNN,Dfire rmsd biopython_all Native pdb off RASP all -------------------------- ---------------------------------------------------- AnalyzeGeometry on SSAgreement on pdb_id >seq ref_seq CGUGGUUAGGGCCACGUUAAAUAGUUGCUUAAGCCCUAAGCGUUGAUAAAUAUCAGGUGCAA ref_ss ((((.[[[[[[.))))........((((.....]]]]]]...(((((....)))))..)))) to ignore 0 [] files to analyze: 5 ['input/17_Bujnicki_7_rpr.pdb', 'input/17_Das_1_rpr.pdb', 'input/17_Das_4_rpr.pdb', 'input/17_Dohkolyan_1_rpr.pdb', 'input/17_Major_6_rpr.pdb'] -------------------------------------------------------------------------------- ; ; File 'mdout.mdp' was generated ; By user: xhuang (1000) ; On host: huang ; At date: Wed Jan 31 15:52:48 2007 ; ; VARIOUS PREPROCESSING OPTIONS title = Yo ; Preprocessor - specify a full path if necessary. cpp = /lib/cpp include = define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.000000001 nsteps = 0; ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 0 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 5000 ; Output frequency for energies to log file and energy file nstlog = 100 nstenergy = 100 ; Output frequency and precision for xtc file nstxtcout = 1000 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off rlist = 1.2 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = User ;Cut-off rcoulomb-switch = 0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = User ; cut-off lengths rvdw-switch = 0 rvdw = 1.2 ; Extension of the potential lookup tables beyond the cut-off table-extension = 0.15 ;Selection of energy groups energygrps = aP aC4s aC2 aC4 aC6 uP uC4s uC2 uC4 uC6 gP gC4s gC2 gC4 gC6 cP cC4s cC2 cC4 cC6 other ; Seperate tables between energy group pairs energygrp_table = aP aP aP aC4s aP aC2 aP aC4 aP aC6 aP uP aP uC4s aP uC2 aP uC4 aP uC6 aP gP aP gC4s aP gC2 aP gC4 aP gC6 aP cP aP cC4s aP cC2 aP cC4 aP cC6 aC4s aC4s aC4s aC2 aC4s aC4 aC4s aC6 aC4s uP aC4s uC4s aC4s uC2 aC4s uC4 aC4s uC6 aC4s gP aC4s gC4s aC4s gC2 aC4s gC4 aC4s gC6 aC4s cP aC4s cC4s aC4s cC2 aC4s cC4 aC4s cC6 aC2 aC2 aC2 uP aC2 uC4s aC2 uC2 aC2 uC4 aC2 uC6 aC2 gP aC2 gC4s aC2 gC2 aC2 gC4 aC2 gC6 aC2 cP aC2 cC4s aC2 cC2 aC2 cC4 aC2 cC6 aC4 aC2 aC4 aC4 aC4 aC6 aC4 uP aC4 uC4s aC4 uC2 aC4 uC4 aC4 uC6 aC4 gP aC4 gC4s aC4 gC2 aC4 gC4 aC4 gC6 aC4 cP aC4 cC4s aC4 cC2 aC4 cC4 aC4 cC6 aC6 aC2 aC6 aC6 aC6 uP aC6 uC4s aC6 uC2 aC6 uC4 aC6 uC6 aC6 gP aC6 gC4s aC6 gC2 aC6 gC4 aC6 gC6 aC6 cP aC6 cC4s aC6 cC2 aC6 cC4 aC6 cC6 uP uP uP uC4s uP uC2 uP uC4 uP uC6 uP gP uP gC4s uP gC2 uP gC4 uP gC6 uP cP uP cC4s uP cC2 uP cC4 uP cC6 uC4s uC4s uC4s uC2 uC4s uC4 uC4s uC6 uC4s gP uC4s gC4s uC4s gC2 uC4s gC4 uC4s gC6 uC4s cP uC4s cC4s uC4s cC2 uC4s cC4 uC4s cC6 uC2 uC2 uC2 uC4 uC2 uC6 uC2 gP uC2 gC4s uC2 gC2 uC2 gC4 uC2 gC6 uC2 cP uC2 cC4s uC2 cC2 uC2 cC4 uC2 cC6 uC4 uC4 uC4 gP uC4 gC4s uC4 gC2 uC4 gC4 uC4 gC6 uC4 cP uC4 cC4s uC4 cC2 uC4 cC4 uC4 cC6 uC6 uC4 uC6 uC6 uC6 gP uC6 gC4s uC6 gC2 uC6 gC4 uC6 gC6 uC6 cP uC6 cC4s uC6 cC2 uC6 cC4 uC6 cC6 gP gP gP gC4s gP gC2 gP gC4 gP gC6 gP cP gP cC4s gP cC2 gP cC4 gP cC6 gC4s gC4s gC4s gC2 gC4s gC4 gC4s gC6 gC4s cP gC4s cC4s gC4s cC2 gC4s cC4 gC4s cC6 gC2 gC2 gC2 cP gC2 cC4s gC2 cC2 gC2 cC4 gC2 cC6 gC4 gC2 gC4 gC4 gC4 gC6 gC4 cP gC4 cC4s gC4 cC2 gC4 cC4 gC4 cC6 gC6 gC2 gC6 gC6 gC6 cP gC6 cC4s gC6 cC2 gC6 cC4 gC6 cC6 cP cP cP cC4s cP cC2 cP cC4 cP cC6 cC4s cC4s cC4s cC2 cC4s cC4 cC4s cC6 cC2 cC2 cC2 cC4 cC2 cC6 cC4 cC4 cC6 cC4 cC6 cC6 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = no ;berendsen ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300;50 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Random seed for Andersen thermostat andersen_seed = 815131 ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no;yes gen_temp = 300;50 gen_seed = 89689454 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = other other aP other aC4s other aC2 other aC4 other aC6 other uP other uC4s other uC2 other uC4 other uC6 other gP other gC4s other gC2 other gC4 other gC6 other cP other cC4s other cC2 other cC4 other cC6 other constraints = none ; ; File 'mdout.mdp' was generated ; By user: xhuang (1000) ; On host: huang ; At date: Wed Jan 31 15:52:48 2007 ; ; VARIOUS PREPROCESSING OPTIONS title = Yo ; Preprocessor - specify a full path if necessary. cpp = /lib/cpp include = define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.000000001 nsteps = 0; ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 0 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 5000 ; Output frequency for energies to log file and energy file nstlog = 100 nstenergy = 100 ; Output frequency and precision for xtc file nstxtcout = 1000 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off rlist = 1.2 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = User ;Cut-off rcoulomb-switch = 0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = User ; cut-off lengths rvdw-switch = 0 rvdw = 1.2 ; Extension of the potential lookup tables beyond the cut-off table-extension = 0.15 ;Selection of energy groups energygrps = aP aC4s aC2 aC4 aC6 uP uC4s uC2 uC4 uC6 gP gC4s gC2 gC4 gC6 cP cC4s cC2 cC4 cC6 other ; Seperate tables between energy group pairs energygrp_table = aP aP aP aC4s aP aC2 aP aC4 aP aC6 aP uP aP uC4s aP uC2 aP uC4 aP uC6 aP gP aP gC4s aP gC2 aP gC4 aP gC6 aP cP aP cC4s aP cC2 aP cC4 aP cC6 aC4s aC4s aC4s aC2 aC4s aC4 aC4s aC6 aC4s uP aC4s uC4s aC4s uC2 aC4s uC4 aC4s uC6 aC4s gP aC4s gC4s aC4s gC2 aC4s gC4 aC4s gC6 aC4s cP aC4s cC4s aC4s cC2 aC4s cC4 aC4s cC6 aC2 aC2 aC2 uP aC2 uC4s aC2 uC2 aC2 uC4 aC2 uC6 aC2 gP aC2 gC4s aC2 gC2 aC2 gC4 aC2 gC6 aC2 cP aC2 cC4s aC2 cC2 aC2 cC4 aC2 cC6 aC4 aC2 aC4 aC4 aC4 aC6 aC4 uP aC4 uC4s aC4 uC2 aC4 uC4 aC4 uC6 aC4 gP aC4 gC4s aC4 gC2 aC4 gC4 aC4 gC6 aC4 cP aC4 cC4s aC4 cC2 aC4 cC4 aC4 cC6 aC6 aC2 aC6 aC6 aC6 uP aC6 uC4s aC6 uC2 aC6 uC4 aC6 uC6 aC6 gP aC6 gC4s aC6 gC2 aC6 gC4 aC6 gC6 aC6 cP aC6 cC4s aC6 cC2 aC6 cC4 aC6 cC6 uP uP uP uC4s uP uC2 uP uC4 uP uC6 uP gP uP gC4s uP gC2 uP gC4 uP gC6 uP cP uP cC4s uP cC2 uP cC4 uP cC6 uC4s uC4s uC4s uC2 uC4s uC4 uC4s uC6 uC4s gP uC4s gC4s uC4s gC2 uC4s gC4 uC4s gC6 uC4s cP uC4s cC4s uC4s cC2 uC4s cC4 uC4s cC6 uC2 uC2 uC2 uC4 uC2 uC6 uC2 gP uC2 gC4s uC2 gC2 uC2 gC4 uC2 gC6 uC2 cP uC2 cC4s uC2 cC2 uC2 cC4 uC2 cC6 uC4 uC4 uC4 gP uC4 gC4s uC4 gC2 uC4 gC4 uC4 gC6 uC4 cP uC4 cC4s uC4 cC2 uC4 cC4 uC4 cC6 uC6 uC4 uC6 uC6 uC6 gP uC6 gC4s uC6 gC2 uC6 gC4 uC6 gC6 uC6 cP uC6 cC4s uC6 cC2 uC6 cC4 uC6 cC6 gP gP gP gC4s gP gC2 gP gC4 gP gC6 gP cP gP cC4s gP cC2 gP cC4 gP cC6 gC4s gC4s gC4s gC2 gC4s gC4 gC4s gC6 gC4s cP gC4s cC4s gC4s cC2 gC4s cC4 gC4s cC6 gC2 gC2 gC2 cP gC2 cC4s gC2 cC2 gC2 cC4 gC2 cC6 gC4 gC2 gC4 gC4 gC4 gC6 gC4 cP gC4 cC4s gC4 cC2 gC4 cC4 gC4 cC6 gC6 gC2 gC6 gC6 gC6 cP gC6 cC4s gC6 cC2 gC6 cC4 gC6 cC6 cP cP cP cC4s cP cC2 cP cC4 cP cC6 cC4s cC4s cC4s cC2 cC4s cC4 cC4s cC6 cC2 cC2 cC2 cC4 cC2 cC6 cC4 cC4 cC6 cC4 cC6 cC6 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = no ;berendsen ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300;50 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Random seed for Andersen thermostat andersen_seed = 815131 ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no;yes gen_temp = 300;50 gen_seed = 89689454 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = other other aP other aC4s other aC2 other aC4 other aC6 other uP other uC4s other uC2 other uC4 other uC6 other gP other gC4s other gC2 other gC4 other gC6 other cP other cC4s other cC2 other cC4 other cC6 other constraints = none ; ; File 'mdout.mdp' was generated ; By user: xhuang (1000) ; On host: huang ; At date: Wed Jan 31 15:52:48 2007 ; ; VARIOUS PREPROCESSING OPTIONS title = Yo ; Preprocessor - specify a full path if necessary. cpp = /lib/cpp include = define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.000000001 nsteps = 0; ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 0 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 5000 ; Output frequency for energies to log file and energy file nstlog = 100 nstenergy = 100 ; Output frequency and precision for xtc file nstxtcout = 1000 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off rlist = 1.2 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = User ;Cut-off rcoulomb-switch = 0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = User ; cut-off lengths rvdw-switch = 0 rvdw = 1.2 ; Extension of the potential lookup tables beyond the cut-off table-extension = 0.15 ;Selection of energy groups energygrps = aP aC4s aC2 aC4 aC6 uP uC4s uC2 uC4 uC6 gP gC4s gC2 gC4 gC6 cP cC4s cC2 cC4 cC6 other ; Seperate tables between energy group pairs energygrp_table = aP aP aP aC4s aP aC2 aP aC4 aP aC6 aP uP aP uC4s aP uC2 aP uC4 aP uC6 aP gP aP gC4s aP gC2 aP gC4 aP gC6 aP cP aP cC4s aP cC2 aP cC4 aP cC6 aC4s aC4s aC4s aC2 aC4s aC4 aC4s aC6 aC4s uP aC4s uC4s aC4s uC2 aC4s uC4 aC4s uC6 aC4s gP aC4s gC4s aC4s gC2 aC4s gC4 aC4s gC6 aC4s cP aC4s cC4s aC4s cC2 aC4s cC4 aC4s cC6 aC2 aC2 aC2 uP aC2 uC4s aC2 uC2 aC2 uC4 aC2 uC6 aC2 gP aC2 gC4s aC2 gC2 aC2 gC4 aC2 gC6 aC2 cP aC2 cC4s aC2 cC2 aC2 cC4 aC2 cC6 aC4 aC2 aC4 aC4 aC4 aC6 aC4 uP aC4 uC4s aC4 uC2 aC4 uC4 aC4 uC6 aC4 gP aC4 gC4s aC4 gC2 aC4 gC4 aC4 gC6 aC4 cP aC4 cC4s aC4 cC2 aC4 cC4 aC4 cC6 aC6 aC2 aC6 aC6 aC6 uP aC6 uC4s aC6 uC2 aC6 uC4 aC6 uC6 aC6 gP aC6 gC4s aC6 gC2 aC6 gC4 aC6 gC6 aC6 cP aC6 cC4s aC6 cC2 aC6 cC4 aC6 cC6 uP uP uP uC4s uP uC2 uP uC4 uP uC6 uP gP uP gC4s uP gC2 uP gC4 uP gC6 uP cP uP cC4s uP cC2 uP cC4 uP cC6 uC4s uC4s uC4s uC2 uC4s uC4 uC4s uC6 uC4s gP uC4s gC4s uC4s gC2 uC4s gC4 uC4s gC6 uC4s cP uC4s cC4s uC4s cC2 uC4s cC4 uC4s cC6 uC2 uC2 uC2 uC4 uC2 uC6 uC2 gP uC2 gC4s uC2 gC2 uC2 gC4 uC2 gC6 uC2 cP uC2 cC4s uC2 cC2 uC2 cC4 uC2 cC6 uC4 uC4 uC4 gP uC4 gC4s uC4 gC2 uC4 gC4 uC4 gC6 uC4 cP uC4 cC4s uC4 cC2 uC4 cC4 uC4 cC6 uC6 uC4 uC6 uC6 uC6 gP uC6 gC4s uC6 gC2 uC6 gC4 uC6 gC6 uC6 cP uC6 cC4s uC6 cC2 uC6 cC4 uC6 cC6 gP gP gP gC4s gP gC2 gP gC4 gP gC6 gP cP gP cC4s gP cC2 gP cC4 gP cC6 gC4s gC4s gC4s gC2 gC4s gC4 gC4s gC6 gC4s cP gC4s cC4s gC4s cC2 gC4s cC4 gC4s cC6 gC2 gC2 gC2 cP gC2 cC4s gC2 cC2 gC2 cC4 gC2 cC6 gC4 gC2 gC4 gC4 gC4 gC6 gC4 cP gC4 cC4s gC4 cC2 gC4 cC4 gC4 cC6 gC6 gC2 gC6 gC6 gC6 cP gC6 cC4s gC6 cC2 gC6 cC4 gC6 cC6 cP cP cP cC4s cP cC2 cP cC4 cP cC6 cC4s cC4s cC4s cC2 cC4s cC4 cC4s cC6 cC2 cC2 cC2 cC4 cC2 cC6 cC4 cC4 cC6 cC4 cC6 cC6 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = no ;berendsen ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300;50 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Random seed for Andersen thermostat andersen_seed = 815131 ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no;yes gen_temp = 300;50 gen_seed = 89689454 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = other other aP other aC4s other aC2 other aC4 other aC6 other uP other uC4s other uC2 other uC4 other uC6 other gP other gC4s other gC2 other gC4 other gC6 other cP other cC4s other cC2 other cC4 other cC6 other constraints = none ; ; File 'mdout.mdp' was generated ; By user: xhuang (1000) ; On host: huang ; At date: Wed Jan 31 15:52:48 2007 ; ; VARIOUS PREPROCESSING OPTIONS title = Yo ; Preprocessor - specify a full path if necessary. cpp = /lib/cpp include = define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.000000001 nsteps = 0; ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 0 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 5000 ; Output frequency for energies to log file and energy file nstlog = 100 nstenergy = 100 ; Output frequency and precision for xtc file nstxtcout = 1000 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off rlist = 1.2 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = User ;Cut-off rcoulomb-switch = 0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = User ; cut-off lengths rvdw-switch = 0 rvdw = 1.2 ; Extension of the potential lookup tables beyond the cut-off table-extension = 0.15 ;Selection of energy groups energygrps = aP aC4s aC2 aC4 aC6 uP uC4s uC2 uC4 uC6 gP gC4s gC2 gC4 gC6 cP cC4s cC2 cC4 cC6 other ; Seperate tables between energy group pairs energygrp_table = aP aP aP aC4s aP aC2 aP aC4 aP aC6 aP uP aP uC4s aP uC2 aP uC4 aP uC6 aP gP aP gC4s aP gC2 aP gC4 aP gC6 aP cP aP cC4s aP cC2 aP cC4 aP cC6 aC4s aC4s aC4s aC2 aC4s aC4 aC4s aC6 aC4s uP aC4s uC4s aC4s uC2 aC4s uC4 aC4s uC6 aC4s gP aC4s gC4s aC4s gC2 aC4s gC4 aC4s gC6 aC4s cP aC4s cC4s aC4s cC2 aC4s cC4 aC4s cC6 aC2 aC2 aC2 uP aC2 uC4s aC2 uC2 aC2 uC4 aC2 uC6 aC2 gP aC2 gC4s aC2 gC2 aC2 gC4 aC2 gC6 aC2 cP aC2 cC4s aC2 cC2 aC2 cC4 aC2 cC6 aC4 aC2 aC4 aC4 aC4 aC6 aC4 uP aC4 uC4s aC4 uC2 aC4 uC4 aC4 uC6 aC4 gP aC4 gC4s aC4 gC2 aC4 gC4 aC4 gC6 aC4 cP aC4 cC4s aC4 cC2 aC4 cC4 aC4 cC6 aC6 aC2 aC6 aC6 aC6 uP aC6 uC4s aC6 uC2 aC6 uC4 aC6 uC6 aC6 gP aC6 gC4s aC6 gC2 aC6 gC4 aC6 gC6 aC6 cP aC6 cC4s aC6 cC2 aC6 cC4 aC6 cC6 uP uP uP uC4s uP uC2 uP uC4 uP uC6 uP gP uP gC4s uP gC2 uP gC4 uP gC6 uP cP uP cC4s uP cC2 uP cC4 uP cC6 uC4s uC4s uC4s uC2 uC4s uC4 uC4s uC6 uC4s gP uC4s gC4s uC4s gC2 uC4s gC4 uC4s gC6 uC4s cP uC4s cC4s uC4s cC2 uC4s cC4 uC4s cC6 uC2 uC2 uC2 uC4 uC2 uC6 uC2 gP uC2 gC4s uC2 gC2 uC2 gC4 uC2 gC6 uC2 cP uC2 cC4s uC2 cC2 uC2 cC4 uC2 cC6 uC4 uC4 uC4 gP uC4 gC4s uC4 gC2 uC4 gC4 uC4 gC6 uC4 cP uC4 cC4s uC4 cC2 uC4 cC4 uC4 cC6 uC6 uC4 uC6 uC6 uC6 gP uC6 gC4s uC6 gC2 uC6 gC4 uC6 gC6 uC6 cP uC6 cC4s uC6 cC2 uC6 cC4 uC6 cC6 gP gP gP gC4s gP gC2 gP gC4 gP gC6 gP cP gP cC4s gP cC2 gP cC4 gP cC6 gC4s gC4s gC4s gC2 gC4s gC4 gC4s gC6 gC4s cP gC4s cC4s gC4s cC2 gC4s cC4 gC4s cC6 gC2 gC2 gC2 cP gC2 cC4s gC2 cC2 gC2 cC4 gC2 cC6 gC4 gC2 gC4 gC4 gC4 gC6 gC4 cP gC4 cC4s gC4 cC2 gC4 cC4 gC4 cC6 gC6 gC2 gC6 gC6 gC6 cP gC6 cC4s gC6 cC2 gC6 cC4 gC6 cC6 cP cP cP cC4s cP cC2 cP cC4 cP cC6 cC4s cC4s cC4s cC2 cC4s cC4 cC4s cC6 cC2 cC2 cC2 cC4 cC2 cC6 cC4 cC4 cC6 cC4 cC6 cC6 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = no ;berendsen ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300;50 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Random seed for Andersen thermostat andersen_seed = 815131 ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no;yes gen_temp = 300;50 gen_seed = 89689454 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = other other aP other aC4s other aC2 other aC4 other aC6 other uP other uC4s other uC2 other uC4 other uC6 other gP other gC4s other gC2 other gC4 other gC6 other cP other cC4s other cC2 other cC4 other cC6 other constraints = none ; ; File 'mdout.mdp' was generated ; By user: xhuang (1000) ; On host: huang ; At date: Wed Jan 31 15:52:48 2007 ; ; VARIOUS PREPROCESSING OPTIONS title = Yo ; Preprocessor - specify a full path if necessary. cpp = /lib/cpp include = define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.000000001 nsteps = 0; ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 0 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 5000 ; Output frequency for energies to log file and energy file nstlog = 100 nstenergy = 100 ; Output frequency and precision for xtc file nstxtcout = 1000 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off rlist = 1.2 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = User ;Cut-off rcoulomb-switch = 0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = User ; cut-off lengths rvdw-switch = 0 rvdw = 1.2 ; Extension of the potential lookup tables beyond the cut-off table-extension = 0.15 ;Selection of energy groups energygrps = aP aC4s aC2 aC4 aC6 uP uC4s uC2 uC4 uC6 gP gC4s gC2 gC4 gC6 cP cC4s cC2 cC4 cC6 other ; Seperate tables between energy group pairs energygrp_table = aP aP aP aC4s aP aC2 aP aC4 aP aC6 aP uP aP uC4s aP uC2 aP uC4 aP uC6 aP gP aP gC4s aP gC2 aP gC4 aP gC6 aP cP aP cC4s aP cC2 aP cC4 aP cC6 aC4s aC4s aC4s aC2 aC4s aC4 aC4s aC6 aC4s uP aC4s uC4s aC4s uC2 aC4s uC4 aC4s uC6 aC4s gP aC4s gC4s aC4s gC2 aC4s gC4 aC4s gC6 aC4s cP aC4s cC4s aC4s cC2 aC4s cC4 aC4s cC6 aC2 aC2 aC2 uP aC2 uC4s aC2 uC2 aC2 uC4 aC2 uC6 aC2 gP aC2 gC4s aC2 gC2 aC2 gC4 aC2 gC6 aC2 cP aC2 cC4s aC2 cC2 aC2 cC4 aC2 cC6 aC4 aC2 aC4 aC4 aC4 aC6 aC4 uP aC4 uC4s aC4 uC2 aC4 uC4 aC4 uC6 aC4 gP aC4 gC4s aC4 gC2 aC4 gC4 aC4 gC6 aC4 cP aC4 cC4s aC4 cC2 aC4 cC4 aC4 cC6 aC6 aC2 aC6 aC6 aC6 uP aC6 uC4s aC6 uC2 aC6 uC4 aC6 uC6 aC6 gP aC6 gC4s aC6 gC2 aC6 gC4 aC6 gC6 aC6 cP aC6 cC4s aC6 cC2 aC6 cC4 aC6 cC6 uP uP uP uC4s uP uC2 uP uC4 uP uC6 uP gP uP gC4s uP gC2 uP gC4 uP gC6 uP cP uP cC4s uP cC2 uP cC4 uP cC6 uC4s uC4s uC4s uC2 uC4s uC4 uC4s uC6 uC4s gP uC4s gC4s uC4s gC2 uC4s gC4 uC4s gC6 uC4s cP uC4s cC4s uC4s cC2 uC4s cC4 uC4s cC6 uC2 uC2 uC2 uC4 uC2 uC6 uC2 gP uC2 gC4s uC2 gC2 uC2 gC4 uC2 gC6 uC2 cP uC2 cC4s uC2 cC2 uC2 cC4 uC2 cC6 uC4 uC4 uC4 gP uC4 gC4s uC4 gC2 uC4 gC4 uC4 gC6 uC4 cP uC4 cC4s uC4 cC2 uC4 cC4 uC4 cC6 uC6 uC4 uC6 uC6 uC6 gP uC6 gC4s uC6 gC2 uC6 gC4 uC6 gC6 uC6 cP uC6 cC4s uC6 cC2 uC6 cC4 uC6 cC6 gP gP gP gC4s gP gC2 gP gC4 gP gC6 gP cP gP cC4s gP cC2 gP cC4 gP cC6 gC4s gC4s gC4s gC2 gC4s gC4 gC4s gC6 gC4s cP gC4s cC4s gC4s cC2 gC4s cC4 gC4s cC6 gC2 gC2 gC2 cP gC2 cC4s gC2 cC2 gC2 cC4 gC2 cC6 gC4 gC2 gC4 gC4 gC4 gC6 gC4 cP gC4 cC4s gC4 cC2 gC4 cC4 gC4 cC6 gC6 gC2 gC6 gC6 gC6 cP gC6 cC4s gC6 cC2 gC6 cC4 gC6 cC6 cP cP cP cC4s cP cC2 cP cC4 cP cC6 cC4s cC4s cC4s cC2 cC4s cC4 cC4s cC6 cC2 cC2 cC2 cC4 cC2 cC6 cC4 cC4 cC6 cC4 cC6 cC6 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = no ;berendsen ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300;50 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Random seed for Andersen thermostat andersen_seed = 815131 ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no;yes gen_temp = 300;50 gen_seed = 89689454 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = other other aP other aC4s other aC2 other aC4 other aC6 other uP other uC4s other uC2 other uC4 other uC6 other gP other gC4s other gC2 other gC4 other gC6 other cP other cC4s other cC2 other cC4 other cC6 other constraints = none ; ; File 'mdout.mdp' was generated ; By user: xhuang (1000) ; On host: huang ; At date: Wed Jan 31 15:52:48 2007 ; ; VARIOUS PREPROCESSING OPTIONS title = Yo ; Preprocessor - specify a full path if necessary. cpp = /lib/cpp include = define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.000000001 nsteps = 0; ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 0 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 5000 ; Output frequency for energies to log file and energy file nstlog = 100 nstenergy = 100 ; Output frequency and precision for xtc file nstxtcout = 1000 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off rlist = 1.2 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = User ;Cut-off rcoulomb-switch = 0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = User ; cut-off lengths rvdw-switch = 0 rvdw = 1.2 ; Extension of the potential lookup tables beyond the cut-off table-extension = 0.15 ;Selection of energy groups energygrps = aO3s aO2s aN7 aN1 aN3 aN9 aC2s aO5s aN6 aC5s aC1s aC2 aC6 aC5 aC4 aO4s aC4s aC8 aC3s aP aO1P aO2P uC1s uC2 uC2s uC3s uC4 uC4s uC5 uC5s uC6 uN1 uN3 uO2 uO2s uO3s uO4 uO4s uO5s uO1P uO2P uP gC3s gC5 gC4 gC6 gC8 gO2s gP gC2s gO5s gC5s gC1s gO3s gO6 gN2 gN3 gN1 gN7 gN9 gC2 gC4s gO4s gO2P gO1P cC2s cO2s cO2P cO1P cC5s cO5s cC4 cO2 cC3s cC2 cO3s cN4 cN3 cN1 cP cC1s cO4s cC4s cC5 cC6 other ; Seperate tables between energy group pairs energygrp_table = aO3s aO3s aO3s aN7 aO3s aN1 aO3s aN3 aO3s aN9 aO3s aN6 aO3s aC1s aO3s aC2 aO3s aC6 aO3s aC5 aO3s aC4 aO3s aC8 aO3s uC1s aO3s uC2 aO3s uC2s aO3s uC3s aO3s uC4 aO3s uC4s aO3s uC5 aO3s uC5s aO3s uC6 aO3s uN1 aO3s uN3 aO3s uO2 aO3s uO2s aO3s uO3s aO3s uO4 aO3s uO4s aO3s uO5s aO3s uP aO3s gC3s aO3s gC5 aO3s gC4 aO3s gC6 aO3s gC8 aO3s gO2s aO3s gP aO3s gC2s aO3s gO5s aO3s gC5s aO3s gC1s aO3s gO3s aO3s gO6 aO3s gN2 aO3s gN3 aO3s gN1 aO3s gN7 aO3s gN9 aO3s gC2 aO3s gC4s aO3s gO4s aO3s cC2s aO3s cO2s aO3s cC5s aO3s cO5s aO3s cC4 aO3s cO2 aO3s cC3s aO3s cC2 aO3s cO3s aO3s cN4 aO3s cN3 aO3s cN1 aO3s cP aO3s cC1s aO3s cO4s aO3s cC4s aO3s cC5 aO3s cC6 aO2s aO3s aO2s aO2s aO2s aN7 aO2s aN1 aO2s aN3 aO2s aN9 aO2s aN6 aO2s aC1s aO2s aC2 aO2s aC6 aO2s aC5 aO2s aC4 aO2s aC8 aO2s uC1s aO2s uC2 aO2s uC2s aO2s uC3s aO2s uC4 aO2s uC4s aO2s uC5 aO2s uC5s aO2s uC6 aO2s uN1 aO2s uN3 aO2s uO2 aO2s uO2s aO2s uO3s aO2s uO4 aO2s uO4s aO2s uO5s aO2s uP aO2s gC3s aO2s gC5 aO2s gC4 aO2s gC6 aO2s gC8 aO2s gO2s aO2s gP aO2s gC2s aO2s gO5s aO2s gC5s aO2s gC1s aO2s gO3s aO2s gO6 aO2s gN2 aO2s gN3 aO2s gN1 aO2s gN7 aO2s gN9 aO2s gC2 aO2s gC4s aO2s gO4s aO2s cC2s aO2s cO2s aO2s cC5s aO2s cO5s aO2s cC4 aO2s cO2 aO2s cC3s aO2s cC2 aO2s cO3s aO2s cN4 aO2s cN3 aO2s cN1 aO2s cP aO2s cC1s aO2s cO4s aO2s cC4s aO2s cC5 aO2s cC6 aN7 aN7 aN7 aN6 aN7 aC2 aN7 aC6 aN7 uC1s aN7 uC2 aN7 uC2s aN7 uC3s aN7 uC4 aN7 uC4s aN7 uC5 aN7 uC5s aN7 uC6 aN7 uN1 aN7 uN3 aN7 uO2 aN7 uO2s aN7 uO3s aN7 uO4 aN7 uO4s aN7 uO5s aN7 uP aN7 gC3s aN7 gC5 aN7 gC4 aN7 gC6 aN7 gC8 aN7 gO2s aN7 gP aN7 gC2s aN7 gO5s aN7 gC5s aN7 gC1s aN7 gO3s aN7 gO6 aN7 gN2 aN7 gN3 aN7 gN1 aN7 gN7 aN7 gN9 aN7 gC2 aN7 gC4s aN7 gO4s aN7 cC2s aN7 cO2s aN7 cC5s aN7 cO5s aN7 cC4 aN7 cO2 aN7 cC3s aN7 cC2 aN7 cO3s aN7 cN4 aN7 cN3 aN7 cN1 aN7 cP aN7 cC1s aN7 cO4s aN7 cC4s aN7 cC5 aN7 cC6 aN1 aN7 aN1 aN1 aN1 aN6 aN1 aC2 aN1 aC6 aN1 aC8 aN1 uC1s aN1 uC2 aN1 uC2s aN1 uC3s aN1 uC4 aN1 uC4s aN1 uC5 aN1 uC5s aN1 uC6 aN1 uN1 aN1 uN3 aN1 uO2 aN1 uO2s aN1 uO3s aN1 uO4 aN1 uO4s aN1 uO5s aN1 uP aN1 gC3s aN1 gC5 aN1 gC4 aN1 gC6 aN1 gC8 aN1 gO2s aN1 gP aN1 gC2s aN1 gO5s aN1 gC5s aN1 gC1s aN1 gO3s aN1 gO6 aN1 gN2 aN1 gN3 aN1 gN1 aN1 gN7 aN1 gN9 aN1 gC2 aN1 gC4s aN1 gO4s aN1 cC2s aN1 cO2s aN1 cC5s aN1 cO5s aN1 cC4 aN1 cO2 aN1 cC3s aN1 cC2 aN1 cO3s aN1 cN4 aN1 cN3 aN1 cN1 aN1 cP aN1 cC1s aN1 cO4s aN1 cC4s aN1 cC5 aN1 cC6 aN3 aN7 aN3 aN1 aN3 aN3 aN3 aN6 aN3 aC2 aN3 aC6 aN3 aC8 aN3 uC1s aN3 uC2 aN3 uC2s aN3 uC3s aN3 uC4 aN3 uC4s aN3 uC5 aN3 uC5s aN3 uC6 aN3 uN1 aN3 uN3 aN3 uO2 aN3 uO2s aN3 uO3s aN3 uO4 aN3 uO4s aN3 uO5s aN3 uP aN3 gC3s aN3 gC5 aN3 gC4 aN3 gC6 aN3 gC8 aN3 gO2s aN3 gP aN3 gC2s aN3 gO5s aN3 gC5s aN3 gC1s aN3 gO3s aN3 gO6 aN3 gN2 aN3 gN3 aN3 gN1 aN3 gN7 aN3 gN9 aN3 gC2 aN3 gC4s aN3 gO4s aN3 cC2s aN3 cO2s aN3 cC5s aN3 cO5s aN3 cC4 aN3 cO2 aN3 cC3s aN3 cC2 aN3 cO3s aN3 cN4 aN3 cN3 aN3 cN1 aN3 cP aN3 cC1s aN3 cO4s aN3 cC4s aN3 cC5 aN3 cC6 aN9 aN7 aN9 aN1 aN9 aN3 aN9 aN9 aN9 aN6 aN9 aC2 aN9 aC6 aN9 aC5 aN9 aC4 aN9 aC8 aN9 uC1s aN9 uC2 aN9 uC2s aN9 uC3s aN9 uC4 aN9 uC4s aN9 uC5 aN9 uC5s aN9 uC6 aN9 uN1 aN9 uN3 aN9 uO2 aN9 uO2s aN9 uO3s aN9 uO4 aN9 uO4s aN9 uO5s aN9 uP aN9 gC3s aN9 gC5 aN9 gC4 aN9 gC6 aN9 gC8 aN9 gO2s aN9 gP aN9 gC2s aN9 gO5s aN9 gC5s aN9 gC1s aN9 gO3s aN9 gO6 aN9 gN2 aN9 gN3 aN9 gN1 aN9 gN7 aN9 gN9 aN9 gC2 aN9 gC4s aN9 gO4s aN9 cC2s aN9 cO2s aN9 cC5s aN9 cO5s aN9 cC4 aN9 cO2 aN9 cC3s aN9 cC2 aN9 cO3s aN9 cN4 aN9 cN3 aN9 cN1 aN9 cP aN9 cC1s aN9 cO4s aN9 cC4s aN9 cC5 aN9 cC6 aC2s aO3s aC2s aO2s aC2s aN7 aC2s aN1 aC2s aN3 aC2s aN9 aC2s aC2s aC2s aN6 aC2s aC1s aC2s aC2 aC2s aC6 aC2s aC5 aC2s aC4 aC2s aC8 aC2s uC1s aC2s uC2 aC2s uC2s aC2s uC3s aC2s uC4 aC2s uC4s aC2s uC5 aC2s uC5s aC2s uC6 aC2s uN1 aC2s uN3 aC2s uO2 aC2s uO2s aC2s uO3s aC2s uO4 aC2s uO4s aC2s uO5s aC2s uP aC2s gC3s aC2s gC5 aC2s gC4 aC2s gC6 aC2s gC8 aC2s gO2s aC2s gP aC2s gC2s aC2s gO5s aC2s gC5s aC2s gC1s aC2s gO3s aC2s gO6 aC2s gN2 aC2s gN3 aC2s gN1 aC2s gN7 aC2s gN9 aC2s gC2 aC2s gC4s aC2s gO4s aC2s cC2s aC2s cO2s aC2s cC5s aC2s cO5s aC2s cC4 aC2s cO2 aC2s cC3s aC2s cC2 aC2s cO3s aC2s cN4 aC2s cN3 aC2s cN1 aC2s cP aC2s cC1s aC2s cO4s aC2s cC4s aC2s cC5 aC2s cC6 aO5s aO3s aO5s aO2s aO5s aN7 aO5s aN1 aO5s aN3 aO5s aN9 aO5s aC2s aO5s aO5s aO5s aN6 aO5s aC5s aO5s aC1s aO5s aC2 aO5s aC6 aO5s aC5 aO5s aC4 aO5s aO4s aO5s aC4s aO5s aC8 aO5s aC3s aO5s uC1s aO5s uC2 aO5s uC2s aO5s uC3s aO5s uC4 aO5s uC4s aO5s uC5 aO5s uC5s aO5s uC6 aO5s uN1 aO5s uN3 aO5s uO2 aO5s uO2s aO5s uO3s aO5s uO4 aO5s uO4s aO5s uO5s aO5s uP aO5s gC3s aO5s gC5 aO5s gC4 aO5s gC6 aO5s gC8 aO5s gO2s aO5s gP aO5s gC2s aO5s gO5s aO5s gC5s aO5s gC1s aO5s gO3s aO5s gO6 aO5s gN2 aO5s gN3 aO5s gN1 aO5s gN7 aO5s gN9 aO5s gC2 aO5s gC4s aO5s gO4s aO5s cC2s aO5s cO2s aO5s cC5s aO5s cO5s aO5s cC4 aO5s cO2 aO5s cC3s aO5s cC2 aO5s cO3s aO5s cN4 aO5s cN3 aO5s cN1 aO5s cP aO5s cC1s aO5s cO4s aO5s cC4s aO5s cC5 aO5s cC6 aN6 aN6 aN6 uC1s aN6 uC2 aN6 uC2s aN6 uC3s aN6 uC4 aN6 uC4s aN6 uC5 aN6 uC5s aN6 uC6 aN6 uN1 aN6 uN3 aN6 uO2 aN6 uO2s aN6 uO3s aN6 uO4 aN6 uO4s aN6 uO5s aN6 uP aN6 gC3s aN6 gC5 aN6 gC4 aN6 gC6 aN6 gC8 aN6 gO2s aN6 gP aN6 gC2s aN6 gO5s aN6 gC5s aN6 gC1s aN6 gO3s aN6 gO6 aN6 gN2 aN6 gN3 aN6 gN1 aN6 gN7 aN6 gN9 aN6 gC2 aN6 gC4s aN6 gO4s aN6 cC2s aN6 cO2s aN6 cC5s aN6 cO5s aN6 cC4 aN6 cO2 aN6 cC3s aN6 cC2 aN6 cO3s aN6 cN4 aN6 cN3 aN6 cN1 aN6 cP aN6 cC1s aN6 cO4s aN6 cC4s aN6 cC5 aN6 cC6 aC5s aO3s aC5s aO2s aC5s aN7 aC5s aN1 aC5s aN3 aC5s aN9 aC5s aC2s aC5s aN6 aC5s aC5s aC5s aC1s aC5s aC2 aC5s aC6 aC5s aC5 aC5s aC4 aC5s aO4s aC5s aC4s aC5s aC8 aC5s aC3s aC5s uC1s aC5s uC2 aC5s uC2s aC5s uC3s aC5s uC4 aC5s uC4s aC5s uC5 aC5s uC5s aC5s uC6 aC5s uN1 aC5s uN3 aC5s uO2 aC5s uO2s aC5s uO3s aC5s uO4 aC5s uO4s aC5s uO5s aC5s uP aC5s gC3s aC5s gC5 aC5s gC4 aC5s gC6 aC5s gC8 aC5s gO2s aC5s gP aC5s gC2s aC5s gO5s aC5s gC5s aC5s gC1s aC5s gO3s aC5s gO6 aC5s gN2 aC5s gN3 aC5s gN1 aC5s gN7 aC5s gN9 aC5s gC2 aC5s gC4s aC5s gO4s aC5s cC2s aC5s cO2s aC5s cC5s aC5s cO5s aC5s cC4 aC5s cO2 aC5s cC3s aC5s cC2 aC5s cO3s aC5s cN4 aC5s cN3 aC5s cN1 aC5s cP aC5s cC1s aC5s cO4s aC5s cC4s aC5s cC5 aC5s cC6 aC1s aN7 aC1s aN1 aC1s aN3 aC1s aN9 aC1s aN6 aC1s aC1s aC1s aC2 aC1s aC6 aC1s aC5 aC1s aC4 aC1s aC8 aC1s uC1s aC1s uC2 aC1s uC2s aC1s uC3s aC1s uC4 aC1s uC4s aC1s uC5 aC1s uC5s aC1s uC6 aC1s uN1 aC1s uN3 aC1s uO2 aC1s uO2s aC1s uO3s aC1s uO4 aC1s uO4s aC1s uO5s aC1s uP aC1s gC3s aC1s gC5 aC1s gC4 aC1s gC6 aC1s gC8 aC1s gO2s aC1s gP aC1s gC2s aC1s gO5s aC1s gC5s aC1s gC1s aC1s gO3s aC1s gO6 aC1s gN2 aC1s gN3 aC1s gN1 aC1s gN7 aC1s gN9 aC1s gC2 aC1s gC4s aC1s gO4s aC1s cC2s aC1s cO2s aC1s cC5s aC1s cO5s aC1s cC4 aC1s cO2 aC1s cC3s aC1s cC2 aC1s cO3s aC1s cN4 aC1s cN3 aC1s cN1 aC1s cP aC1s cC1s aC1s cO4s aC1s cC4s aC1s cC5 aC1s cC6 aC2 aN6 aC2 aC2 aC2 uC1s aC2 uC2 aC2 uC2s aC2 uC3s aC2 uC4 aC2 uC4s aC2 uC5 aC2 uC5s aC2 uC6 aC2 uN1 aC2 uN3 aC2 uO2 aC2 uO2s aC2 uO3s aC2 uO4 aC2 uO4s aC2 uO5s aC2 uP aC2 gC3s aC2 gC5 aC2 gC4 aC2 gC6 aC2 gC8 aC2 gO2s aC2 gP aC2 gC2s aC2 gO5s aC2 gC5s aC2 gC1s aC2 gO3s aC2 gO6 aC2 gN2 aC2 gN3 aC2 gN1 aC2 gN7 aC2 gN9 aC2 gC2 aC2 gC4s aC2 gO4s aC2 cC2s aC2 cO2s aC2 cC5s aC2 cO5s aC2 cC4 aC2 cO2 aC2 cC3s aC2 cC2 aC2 cO3s aC2 cN4 aC2 cN3 aC2 cN1 aC2 cP aC2 cC1s aC2 cO4s aC2 cC4s aC2 cC5 aC2 cC6 aC6 aN6 aC6 aC2 aC6 aC6 aC6 uC1s aC6 uC2 aC6 uC2s aC6 uC3s aC6 uC4 aC6 uC4s aC6 uC5 aC6 uC5s aC6 uC6 aC6 uN1 aC6 uN3 aC6 uO2 aC6 uO2s aC6 uO3s aC6 uO4 aC6 uO4s aC6 uO5s aC6 uP aC6 gC3s aC6 gC5 aC6 gC4 aC6 gC6 aC6 gC8 aC6 gO2s aC6 gP aC6 gC2s aC6 gO5s aC6 gC5s aC6 gC1s aC6 gO3s aC6 gO6 aC6 gN2 aC6 gN3 aC6 gN1 aC6 gN7 aC6 gN9 aC6 gC2 aC6 gC4s aC6 gO4s aC6 cC2s aC6 cO2s aC6 cC5s aC6 cO5s aC6 cC4 aC6 cO2 aC6 cC3s aC6 cC2 aC6 cO3s aC6 cN4 aC6 cN3 aC6 cN1 aC6 cP aC6 cC1s aC6 cO4s aC6 cC4s aC6 cC5 aC6 cC6 aC5 aN7 aC5 aN1 aC5 aN3 aC5 aN6 aC5 aC2 aC5 aC6 aC5 aC5 aC5 aC8 aC5 uC1s aC5 uC2 aC5 uC2s aC5 uC3s aC5 uC4 aC5 uC4s aC5 uC5 aC5 uC5s aC5 uC6 aC5 uN1 aC5 uN3 aC5 uO2 aC5 uO2s aC5 uO3s aC5 uO4 aC5 uO4s aC5 uO5s aC5 uP aC5 gC3s aC5 gC5 aC5 gC4 aC5 gC6 aC5 gC8 aC5 gO2s aC5 gP aC5 gC2s aC5 gO5s aC5 gC5s aC5 gC1s aC5 gO3s aC5 gO6 aC5 gN2 aC5 gN3 aC5 gN1 aC5 gN7 aC5 gN9 aC5 gC2 aC5 gC4s aC5 gO4s aC5 cC2s aC5 cO2s aC5 cC5s aC5 cO5s aC5 cC4 aC5 cO2 aC5 cC3s aC5 cC2 aC5 cO3s aC5 cN4 aC5 cN3 aC5 cN1 aC5 cP aC5 cC1s aC5 cO4s aC5 cC4s aC5 cC5 aC5 cC6 aC4 aN7 aC4 aN1 aC4 aN3 aC4 aN6 aC4 aC2 aC4 aC6 aC4 aC5 aC4 aC4 aC4 aC8 aC4 uC1s aC4 uC2 aC4 uC2s aC4 uC3s aC4 uC4 aC4 uC4s aC4 uC5 aC4 uC5s aC4 uC6 aC4 uN1 aC4 uN3 aC4 uO2 aC4 uO2s aC4 uO3s aC4 uO4 aC4 uO4s aC4 uO5s aC4 uP aC4 gC3s aC4 gC5 aC4 gC4 aC4 gC6 aC4 gC8 aC4 gO2s aC4 gP aC4 gC2s aC4 gO5s aC4 gC5s aC4 gC1s aC4 gO3s aC4 gO6 aC4 gN2 aC4 gN3 aC4 gN1 aC4 gN7 aC4 gN9 aC4 gC2 aC4 gC4s aC4 gO4s aC4 cC2s aC4 cO2s aC4 cC5s aC4 cO5s aC4 cC4 aC4 cO2 aC4 cC3s aC4 cC2 aC4 cO3s aC4 cN4 aC4 cN3 aC4 cN1 aC4 cP aC4 cC1s aC4 cO4s aC4 cC4s aC4 cC5 aC4 cC6 aO4s aO3s aO4s aO2s aO4s aN7 aO4s aN1 aO4s aN3 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gN7 cO5s gN7 cC4 gN7 cO2 gN7 cC3s gN7 cC2 gN7 cO3s gN7 cN4 gN7 cN3 gN7 cN1 gN7 cP gN7 cC1s gN7 cO4s gN7 cC4s gN7 cC5 gN7 cC6 gN9 gC5 gN9 gC4 gN9 gC6 gN9 gC8 gN9 gO6 gN9 gN2 gN9 gN3 gN9 gN1 gN9 gN7 gN9 gN9 gN9 gC2 gN9 cC2s gN9 cO2s gN9 cC5s gN9 cO5s gN9 cC4 gN9 cO2 gN9 cC3s gN9 cC2 gN9 cO3s gN9 cN4 gN9 cN3 gN9 cN1 gN9 cP gN9 cC1s gN9 cO4s gN9 cC4s gN9 cC5 gN9 cC6 gC2 gO6 gC2 gN2 gC2 gC2 gC2 cC2s gC2 cO2s gC2 cC5s gC2 cO5s gC2 cC4 gC2 cO2 gC2 cC3s gC2 cC2 gC2 cO3s gC2 cN4 gC2 cN3 gC2 cN1 gC2 cP gC2 cC1s gC2 cO4s gC2 cC4s gC2 cC5 gC2 cC6 gC4s gC3s gC4s gC5 gC4s gC4 gC4s gC6 gC4s gC8 gC4s gO2s gC4s gC2s gC4s gC1s gC4s gO3s gC4s gO6 gC4s gN2 gC4s gN3 gC4s gN1 gC4s gN7 gC4s gN9 gC4s gC2 gC4s gC4s gC4s gO4s gC4s cC2s gC4s cO2s gC4s cC5s gC4s cO5s gC4s cC4 gC4s cO2 gC4s cC3s gC4s cC2 gC4s cO3s gC4s cN4 gC4s cN3 gC4s cN1 gC4s cP gC4s cC1s gC4s cO4s gC4s cC4s gC4s cC5 gC4s cC6 gO4s gC3s gO4s gC5 gO4s gC4 gO4s gC6 gO4s gC8 gO4s gO2s gO4s gC2s gO4s gC1s gO4s gO3s gO4s gO6 gO4s gN2 gO4s gN3 gO4s gN1 gO4s gN7 gO4s gN9 gO4s gC2 gO4s gO4s gO4s cC2s gO4s cO2s gO4s cC5s gO4s cO5s gO4s cC4 gO4s cO2 gO4s cC3s gO4s cC2 gO4s cO3s gO4s cN4 gO4s cN3 gO4s cN1 gO4s cP gO4s cC1s gO4s cO4s gO4s cC4s gO4s cC5 gO4s cC6 cC2s cC2s cC2s cO2s cC2s cC4 cC2s cO2 cC2s cC2 cC2s cO3s cC2s cN4 cC2s cN3 cC2s cN1 cC2s cC1s cC2s cC5 cC2s cC6 cO2s cO2s cO2s cC4 cO2s cO2 cO2s cC2 cO2s cO3s cO2s cN4 cO2s cN3 cO2s cN1 cO2s cC1s cO2s cC5 cO2s cC6 cC5s cC2s cC5s cO2s cC5s cC5s cC5s cC4 cC5s cO2 cC5s cC3s cC5s cC2 cC5s cO3s cC5s cN4 cC5s cN3 cC5s cN1 cC5s cC1s cC5s cO4s cC5s cC4s cC5s cC5 cC5s cC6 cO5s cC2s cO5s cO2s cO5s cC5s cO5s cO5s cO5s cC4 cO5s cO2 cO5s cC3s cO5s cC2 cO5s cO3s cO5s cN4 cO5s cN3 cO5s cN1 cO5s cC1s cO5s cO4s cO5s cC4s cO5s cC5 cO5s cC6 cC4 cC4 cC4 cN4 cO2 cC4 cO2 cO2 cO2 cN4 cO2 cC5 cO2 cC6 cC3s cC2s cC3s cO2s cC3s cC4 cC3s cO2 cC3s cC3s cC3s cC2 cC3s cO3s cC3s cN4 cC3s cN3 cC3s cN1 cC3s cC1s cC3s cC5 cC3s cC6 cC2 cC4 cC2 cO2 cC2 cC2 cC2 cN4 cC2 cN3 cC2 cC5 cC2 cC6 cO3s cC4 cO3s cO2 cO3s cC2 cO3s cO3s cO3s cN4 cO3s cN3 cO3s cN1 cO3s cC1s cO3s cC5 cO3s cC6 cN4 cN4 cN3 cC4 cN3 cO2 cN3 cN4 cN3 cN3 cN3 cC5 cN3 cC6 cN1 cC4 cN1 cO2 cN1 cC2 cN1 cN4 cN1 cN3 cN1 cN1 cN1 cC5 cN1 cC6 cP cC2s cP cO2s cP cC5s cP cO5s cP cC4 cP cO2 cP cC3s cP cC2 cP cO3s cP cN4 cP cN3 cP cN1 cP cP cP cC1s cP cO4s cP cC4s cP cC5 cP cC6 cC1s cC4 cC1s cO2 cC1s cC2 cC1s cN4 cC1s cN3 cC1s cN1 cC1s cC1s cC1s cC5 cC1s cC6 cO4s cC2s cO4s cO2s cO4s cC4 cO4s cO2 cO4s cC3s cO4s cC2 cO4s cO3s cO4s cN4 cO4s cN3 cO4s cN1 cO4s cC1s cO4s cO4s cO4s cC5 cO4s cC6 cC4s cC2s cC4s cO2s cC4s cC4 cC4s cO2 cC4s cC3s cC4s cC2 cC4s cO3s cC4s cN4 cC4s cN3 cC4s cN1 cC4s cC1s cC4s cO4s cC4s cC4s cC4s cC5 cC4s cC6 cC5 cC4 cC5 cN4 cC5 cC5 cC6 cC4 cC6 cN4 cC6 cC5 cC6 cC6 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = no ;berendsen ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300;50 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Random seed for Andersen thermostat andersen_seed = 815131 ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no;yes gen_temp = 300;50 gen_seed = 89689454 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = other other aO3s other aO2s other aN7 other aN1 other aN3 other aN9 other aC2s other aO5s other aN6 other aC5s other aC1s other aC2 other aC6 other aC5 other aC4 other aO4s other aC4s other aC8 other aC3s other aP other aO1P other aO2P other uC1s other uC2 other uC2s other uC3s other uC4 other uC4s other uC5 other uC5s other uC6 other uN1 other uN3 other uO2 other uO2s other uO3s other uO4 other uO4s other uO5s other uO1P other uO2P other uP other gC3s other gC5 other gC4 other gC6 other gC8 other gO2s other gP other gC2s other gO5s other gC5s other gC1s other gO3s other gO6 other gN2 other gN3 other gN1 other gN7 other gN9 other gC2 other gC4s other gO4s other gO2P other gO1P other cC2s other cO2s other cO2P other cO1P other cC5s other cO5s other cC4 other cO2 other cC3s other cC2 other cO3s other cN4 other cN3 other cN1 other cP other cC1s other cO4s other cC4s other cC5 other cC6 other constraints = none unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt unknown -- error, see /tmp/tmpkCjogG/err.txt ; ; File 'mdout.mdp' was generated ; By user: xhuang (1000) ; On host: huang ; At date: Wed Jan 31 15:52:48 2007 ; ; VARIOUS PREPROCESSING OPTIONS title = Yo ; Preprocessor - specify a full path if necessary. cpp = /lib/cpp include = define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.000000001 nsteps = 0; ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 0 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 5000 ; Output frequency for energies to log file and energy file nstlog = 100 nstenergy = 100 ; Output frequency and precision for xtc file nstxtcout = 1000 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off rlist = 1.2 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = User ;Cut-off rcoulomb-switch = 0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = User ; cut-off lengths rvdw-switch = 0 rvdw = 1.2 ; Extension of the potential lookup tables beyond the cut-off table-extension = 0.15 ;Selection of energy groups energygrps = aO3s aO2s aN7 aN1 aN3 aN9 aC2s aO5s aN6 aC5s aC1s aC2 aC6 aC5 aC4 aO4s aC4s aC8 aC3s aP aO1P aO2P uC1s uC2 uC2s uC3s uC4 uC4s uC5 uC5s uC6 uN1 uN3 uO2 uO2s uO3s uO4 uO4s uO5s uO1P uO2P uP gC3s gC5 gC4 gC6 gC8 gO2s gP gC2s gO5s gC5s gC1s gO3s gO6 gN2 gN3 gN1 gN7 gN9 gC2 gC4s gO4s gO2P gO1P cC2s cO2s cO2P cO1P cC5s cO5s cC4 cO2 cC3s cC2 cO3s cN4 cN3 cN1 cP cC1s cO4s cC4s cC5 cC6 other ; Seperate tables between energy group pairs energygrp_table = aO3s aO3s aO3s aN7 aO3s aN1 aO3s aN3 aO3s aN9 aO3s aN6 aO3s aC1s aO3s aC2 aO3s aC6 aO3s aC5 aO3s aC4 aO3s aC8 aO3s uC1s aO3s uC2 aO3s uC2s aO3s uC3s aO3s uC4 aO3s uC4s aO3s uC5 aO3s uC5s aO3s uC6 aO3s uN1 aO3s uN3 aO3s uO2 aO3s uO2s aO3s uO3s aO3s uO4 aO3s uO4s aO3s uO5s aO3s uP aO3s gC3s aO3s gC5 aO3s gC4 aO3s gC6 aO3s gC8 aO3s gO2s aO3s gP aO3s gC2s aO3s gO5s aO3s gC5s aO3s gC1s aO3s gO3s aO3s gO6 aO3s gN2 aO3s gN3 aO3s gN1 aO3s gN7 aO3s gN9 aO3s gC2 aO3s gC4s aO3s gO4s aO3s cC2s aO3s cO2s aO3s cC5s aO3s cO5s aO3s cC4 aO3s cO2 aO3s cC3s aO3s cC2 aO3s cO3s aO3s cN4 aO3s cN3 aO3s cN1 aO3s cP aO3s cC1s aO3s cO4s aO3s cC4s aO3s cC5 aO3s cC6 aO2s aO3s aO2s aO2s aO2s aN7 aO2s aN1 aO2s aN3 aO2s aN9 aO2s aN6 aO2s aC1s aO2s aC2 aO2s aC6 aO2s aC5 aO2s aC4 aO2s aC8 aO2s uC1s aO2s uC2 aO2s uC2s aO2s uC3s aO2s uC4 aO2s uC4s aO2s uC5 aO2s uC5s aO2s uC6 aO2s uN1 aO2s uN3 aO2s uO2 aO2s uO2s aO2s uO3s aO2s uO4 aO2s uO4s aO2s uO5s aO2s uP aO2s gC3s aO2s gC5 aO2s gC4 aO2s gC6 aO2s gC8 aO2s gO2s aO2s gP aO2s gC2s aO2s gO5s aO2s gC5s aO2s gC1s aO2s gO3s aO2s gO6 aO2s gN2 aO2s gN3 aO2s gN1 aO2s gN7 aO2s gN9 aO2s gC2 aO2s gC4s aO2s gO4s aO2s cC2s aO2s cO2s aO2s cC5s aO2s cO5s aO2s cC4 aO2s cO2 aO2s cC3s aO2s cC2 aO2s cO3s aO2s cN4 aO2s cN3 aO2s cN1 aO2s cP aO2s cC1s aO2s cO4s aO2s cC4s aO2s cC5 aO2s cC6 aN7 aN7 aN7 aN6 aN7 aC2 aN7 aC6 aN7 uC1s aN7 uC2 aN7 uC2s aN7 uC3s aN7 uC4 aN7 uC4s aN7 uC5 aN7 uC5s aN7 uC6 aN7 uN1 aN7 uN3 aN7 uO2 aN7 uO2s aN7 uO3s aN7 uO4 aN7 uO4s aN7 uO5s aN7 uP aN7 gC3s aN7 gC5 aN7 gC4 aN7 gC6 aN7 gC8 aN7 gO2s aN7 gP aN7 gC2s aN7 gO5s aN7 gC5s aN7 gC1s aN7 gO3s aN7 gO6 aN7 gN2 aN7 gN3 aN7 gN1 aN7 gN7 aN7 gN9 aN7 gC2 aN7 gC4s aN7 gO4s aN7 cC2s aN7 cO2s aN7 cC5s aN7 cO5s aN7 cC4 aN7 cO2 aN7 cC3s aN7 cC2 aN7 cO3s aN7 cN4 aN7 cN3 aN7 cN1 aN7 cP aN7 cC1s aN7 cO4s aN7 cC4s aN7 cC5 aN7 cC6 aN1 aN7 aN1 aN1 aN1 aN6 aN1 aC2 aN1 aC6 aN1 aC8 aN1 uC1s aN1 uC2 aN1 uC2s aN1 uC3s aN1 uC4 aN1 uC4s aN1 uC5 aN1 uC5s aN1 uC6 aN1 uN1 aN1 uN3 aN1 uO2 aN1 uO2s aN1 uO3s aN1 uO4 aN1 uO4s aN1 uO5s aN1 uP aN1 gC3s aN1 gC5 aN1 gC4 aN1 gC6 aN1 gC8 aN1 gO2s aN1 gP aN1 gC2s aN1 gO5s aN1 gC5s aN1 gC1s aN1 gO3s aN1 gO6 aN1 gN2 aN1 gN3 aN1 gN1 aN1 gN7 aN1 gN9 aN1 gC2 aN1 gC4s aN1 gO4s aN1 cC2s aN1 cO2s aN1 cC5s aN1 cO5s aN1 cC4 aN1 cO2 aN1 cC3s aN1 cC2 aN1 cO3s aN1 cN4 aN1 cN3 aN1 cN1 aN1 cP aN1 cC1s aN1 cO4s aN1 cC4s aN1 cC5 aN1 cC6 aN3 aN7 aN3 aN1 aN3 aN3 aN3 aN6 aN3 aC2 aN3 aC6 aN3 aC8 aN3 uC1s aN3 uC2 aN3 uC2s aN3 uC3s aN3 uC4 aN3 uC4s aN3 uC5 aN3 uC5s aN3 uC6 aN3 uN1 aN3 uN3 aN3 uO2 aN3 uO2s aN3 uO3s aN3 uO4 aN3 uO4s aN3 uO5s aN3 uP aN3 gC3s aN3 gC5 aN3 gC4 aN3 gC6 aN3 gC8 aN3 gO2s aN3 gP aN3 gC2s aN3 gO5s aN3 gC5s aN3 gC1s aN3 gO3s aN3 gO6 aN3 gN2 aN3 gN3 aN3 gN1 aN3 gN7 aN3 gN9 aN3 gC2 aN3 gC4s aN3 gO4s aN3 cC2s aN3 cO2s aN3 cC5s aN3 cO5s aN3 cC4 aN3 cO2 aN3 cC3s aN3 cC2 aN3 cO3s aN3 cN4 aN3 cN3 aN3 cN1 aN3 cP aN3 cC1s aN3 cO4s aN3 cC4s aN3 cC5 aN3 cC6 aN9 aN7 aN9 aN1 aN9 aN3 aN9 aN9 aN9 aN6 aN9 aC2 aN9 aC6 aN9 aC5 aN9 aC4 aN9 aC8 aN9 uC1s aN9 uC2 aN9 uC2s aN9 uC3s aN9 uC4 aN9 uC4s aN9 uC5 aN9 uC5s aN9 uC6 aN9 uN1 aN9 uN3 aN9 uO2 aN9 uO2s aN9 uO3s aN9 uO4 aN9 uO4s aN9 uO5s aN9 uP aN9 gC3s aN9 gC5 aN9 gC4 aN9 gC6 aN9 gC8 aN9 gO2s aN9 gP aN9 gC2s aN9 gO5s aN9 gC5s aN9 gC1s aN9 gO3s aN9 gO6 aN9 gN2 aN9 gN3 aN9 gN1 aN9 gN7 aN9 gN9 aN9 gC2 aN9 gC4s aN9 gO4s aN9 cC2s aN9 cO2s aN9 cC5s aN9 cO5s aN9 cC4 aN9 cO2 aN9 cC3s aN9 cC2 aN9 cO3s aN9 cN4 aN9 cN3 aN9 cN1 aN9 cP aN9 cC1s aN9 cO4s aN9 cC4s aN9 cC5 aN9 cC6 aC2s aO3s aC2s aO2s aC2s aN7 aC2s aN1 aC2s aN3 aC2s aN9 aC2s aC2s aC2s aN6 aC2s aC1s aC2s aC2 aC2s aC6 aC2s aC5 aC2s aC4 aC2s aC8 aC2s uC1s aC2s uC2 aC2s uC2s aC2s uC3s aC2s uC4 aC2s uC4s aC2s uC5 aC2s uC5s aC2s uC6 aC2s uN1 aC2s uN3 aC2s uO2 aC2s uO2s aC2s uO3s aC2s uO4 aC2s uO4s aC2s uO5s aC2s uP aC2s gC3s aC2s gC5 aC2s gC4 aC2s gC6 aC2s gC8 aC2s gO2s aC2s gP aC2s gC2s aC2s gO5s aC2s gC5s aC2s gC1s aC2s gO3s aC2s gO6 aC2s gN2 aC2s gN3 aC2s gN1 aC2s gN7 aC2s gN9 aC2s gC2 aC2s gC4s aC2s gO4s aC2s cC2s aC2s cO2s aC2s cC5s aC2s cO5s aC2s cC4 aC2s cO2 aC2s cC3s aC2s cC2 aC2s cO3s aC2s cN4 aC2s cN3 aC2s cN1 aC2s cP aC2s cC1s aC2s cO4s aC2s cC4s aC2s cC5 aC2s cC6 aO5s aO3s aO5s aO2s aO5s aN7 aO5s aN1 aO5s aN3 aO5s aN9 aO5s aC2s aO5s aO5s aO5s aN6 aO5s aC5s aO5s aC1s aO5s aC2 aO5s aC6 aO5s aC5 aO5s aC4 aO5s aO4s aO5s aC4s aO5s aC8 aO5s aC3s aO5s uC1s aO5s uC2 aO5s uC2s aO5s uC3s aO5s uC4 aO5s uC4s aO5s uC5 aO5s uC5s aO5s uC6 aO5s uN1 aO5s uN3 aO5s uO2 aO5s uO2s aO5s uO3s aO5s uO4 aO5s uO4s aO5s uO5s aO5s uP aO5s gC3s aO5s gC5 aO5s gC4 aO5s gC6 aO5s gC8 aO5s gO2s aO5s gP aO5s gC2s aO5s gO5s aO5s gC5s aO5s gC1s aO5s gO3s aO5s gO6 aO5s gN2 aO5s gN3 aO5s gN1 aO5s gN7 aO5s gN9 aO5s gC2 aO5s gC4s aO5s gO4s aO5s cC2s aO5s cO2s aO5s cC5s aO5s cO5s aO5s cC4 aO5s cO2 aO5s cC3s aO5s cC2 aO5s cO3s aO5s cN4 aO5s cN3 aO5s cN1 aO5s cP aO5s cC1s aO5s cO4s aO5s 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uO2 uO5s uO2s uO5s uO3s uO5s uO4 uO5s uO4s uO5s uO5s uO5s gC3s uO5s gC5 uO5s gC4 uO5s gC6 uO5s gC8 uO5s gO2s uO5s gP uO5s gC2s uO5s gO5s uO5s gC5s uO5s gC1s uO5s gO3s uO5s gO6 uO5s gN2 uO5s gN3 uO5s gN1 uO5s gN7 uO5s gN9 uO5s gC2 uO5s gC4s uO5s gO4s uO5s cC2s uO5s cO2s uO5s cC5s uO5s cO5s uO5s cC4 uO5s cO2 uO5s cC3s uO5s cC2 uO5s cO3s uO5s cN4 uO5s cN3 uO5s cN1 uO5s cP uO5s cC1s uO5s cO4s uO5s cC4s uO5s cC5 uO5s cC6 uP uC1s uP uC2 uP uC2s uP uC3s uP uC4 uP uC4s uP uC5 uP uC5s uP uC6 uP uN1 uP uN3 uP uO2 uP uO2s uP uO3s uP uO4 uP uO4s uP uO5s uP uP uP gC3s uP gC5 uP gC4 uP gC6 uP gC8 uP gO2s uP gP uP gC2s uP gO5s uP gC5s uP gC1s uP gO3s uP gO6 uP gN2 uP gN3 uP gN1 uP gN7 uP gN9 uP gC2 uP gC4s uP gO4s uP cC2s uP cO2s uP cC5s uP cO5s uP cC4 uP cO2 uP cC3s uP cC2 uP cO3s uP cN4 uP cN3 uP cN1 uP cP uP cC1s uP cO4s uP cC4s uP cC5 uP cC6 gC3s gC3s gC3s gC5 gC3s gC4 gC3s gC6 gC3s gC8 gC3s gO2s gC3s gC2s gC3s gC1s gC3s gO3s gC3s gO6 gC3s gN2 gC3s gN3 gC3s gN1 gC3s gN7 gC3s gN9 gC3s gC2 gC3s cC2s gC3s cO2s gC3s cC5s gC3s cO5s gC3s cC4 gC3s cO2 gC3s cC3s gC3s cC2 gC3s cO3s gC3s cN4 gC3s cN3 gC3s cN1 gC3s cP gC3s cC1s gC3s cO4s gC3s cC4s gC3s cC5 gC3s cC6 gC5 gC5 gC5 gC6 gC5 gC8 gC5 gO6 gC5 gN2 gC5 gN3 gC5 gN1 gC5 gN7 gC5 gC2 gC5 cC2s gC5 cO2s gC5 cC5s gC5 cO5s gC5 cC4 gC5 cO2 gC5 cC3s gC5 cC2 gC5 cO3s gC5 cN4 gC5 cN3 gC5 cN1 gC5 cP gC5 cC1s gC5 cO4s gC5 cC4s gC5 cC5 gC5 cC6 gC4 gC5 gC4 gC4 gC4 gC6 gC4 gC8 gC4 gO6 gC4 gN2 gC4 gN3 gC4 gN1 gC4 gN7 gC4 gC2 gC4 cC2s gC4 cO2s gC4 cC5s gC4 cO5s gC4 cC4 gC4 cO2 gC4 cC3s gC4 cC2 gC4 cO3s gC4 cN4 gC4 cN3 gC4 cN1 gC4 cP gC4 cC1s gC4 cO4s gC4 cC4s gC4 cC5 gC4 cC6 gC6 gC6 gC6 gO6 gC6 gN2 gC6 gC2 gC6 cC2s gC6 cO2s gC6 cC5s gC6 cO5s gC6 cC4 gC6 cO2 gC6 cC3s gC6 cC2 gC6 cO3s gC6 cN4 gC6 cN3 gC6 cN1 gC6 cP gC6 cC1s gC6 cO4s gC6 cC4s gC6 cC5 gC6 cC6 gC8 gC6 gC8 gC8 gC8 gO6 gC8 gN2 gC8 gN7 gC8 gC2 gC8 cC2s gC8 cO2s gC8 cC5s gC8 cO5s gC8 cC4 gC8 cO2 gC8 cC3s gC8 cC2 gC8 cO3s gC8 cN4 gC8 cN3 gC8 cN1 gC8 cP gC8 cC1s gC8 cO4s gC8 cC4s gC8 cC5 gC8 cC6 gO2s gC5 gO2s gC4 gO2s gC6 gO2s gC8 gO2s gO2s gO2s gC1s gO2s gO3s gO2s gO6 gO2s gN2 gO2s gN3 gO2s gN1 gO2s gN7 gO2s gN9 gO2s gC2 gO2s cC2s gO2s cO2s gO2s cC5s gO2s cO5s gO2s cC4 gO2s cO2 gO2s cC3s gO2s cC2 gO2s cO3s gO2s cN4 gO2s cN3 gO2s cN1 gO2s cP gO2s cC1s gO2s cO4s gO2s cC4s gO2s cC5 gO2s cC6 gP gC3s gP gC5 gP gC4 gP gC6 gP gC8 gP gO2s gP gP gP gC2s gP gO5s gP gC5s gP gC1s gP gO3s gP gO6 gP gN2 gP gN3 gP gN1 gP gN7 gP gN9 gP gC2 gP gC4s gP gO4s gP cC2s gP cO2s gP cC5s gP cO5s gP cC4 gP cO2 gP cC3s gP cC2 gP cO3s gP cN4 gP cN3 gP cN1 gP cP gP cC1s gP cO4s gP cC4s gP cC5 gP cC6 gC2s gC5 gC2s gC4 gC2s gC6 gC2s gC8 gC2s gO2s gC2s gC2s gC2s gC1s gC2s gO3s gC2s gO6 gC2s gN2 gC2s gN3 gC2s gN1 gC2s gN7 gC2s gN9 gC2s gC2 gC2s cC2s gC2s cO2s gC2s cC5s gC2s cO5s gC2s cC4 gC2s cO2 gC2s cC3s gC2s cC2 gC2s cO3s gC2s cN4 gC2s cN3 gC2s cN1 gC2s cP gC2s cC1s gC2s cO4s gC2s cC4s gC2s cC5 gC2s cC6 gO5s gC3s gO5s gC5 gO5s gC4 gO5s gC6 gO5s gC8 gO5s gO2s gO5s gC2s gO5s gO5s gO5s gC5s gO5s gC1s gO5s gO3s gO5s gO6 gO5s gN2 gO5s gN3 gO5s gN1 gO5s gN7 gO5s gN9 gO5s gC2 gO5s gC4s gO5s gO4s gO5s cC2s gO5s cO2s gO5s cC5s gO5s cO5s gO5s cC4 gO5s cO2 gO5s cC3s gO5s cC2 gO5s cO3s gO5s cN4 gO5s cN3 gO5s cN1 gO5s cP gO5s cC1s gO5s cO4s gO5s cC4s gO5s cC5 gO5s cC6 gC5s gC3s gC5s gC5 gC5s gC4 gC5s gC6 gC5s gC8 gC5s gO2s gC5s gC2s gC5s gC5s gC5s gC1s gC5s gO3s gC5s gO6 gC5s gN2 gC5s gN3 gC5s gN1 gC5s gN7 gC5s gN9 gC5s gC2 gC5s gC4s gC5s gO4s gC5s cC2s gC5s cO2s gC5s cC5s gC5s cO5s gC5s cC4 gC5s cO2 gC5s cC3s gC5s cC2 gC5s cO3s gC5s cN4 gC5s cN3 gC5s cN1 gC5s cP gC5s cC1s gC5s cO4s gC5s cC4s gC5s cC5 gC5s cC6 gC1s gC5 gC1s gC4 gC1s gC6 gC1s gC8 gC1s gC1s gC1s gO6 gC1s gN2 gC1s gN3 gC1s gN1 gC1s gN7 gC1s gN9 gC1s gC2 gC1s cC2s gC1s cO2s gC1s cC5s gC1s cO5s gC1s cC4 gC1s cO2 gC1s cC3s gC1s cC2 gC1s cO3s gC1s cN4 gC1s cN3 gC1s cN1 gC1s cP gC1s cC1s gC1s cO4s gC1s cC4s gC1s cC5 gC1s cC6 gO3s gC5 gO3s gC4 gO3s gC6 gO3s gC8 gO3s gC1s gO3s gO3s gO3s gO6 gO3s gN2 gO3s gN3 gO3s gN1 gO3s gN7 gO3s gN9 gO3s gC2 gO3s cC2s gO3s cO2s gO3s cC5s gO3s cO5s gO3s cC4 gO3s cO2 gO3s cC3s gO3s cC2 gO3s cO3s gO3s cN4 gO3s cN3 gO3s cN1 gO3s cP gO3s cC1s gO3s cO4s gO3s cC4s gO3s cC5 gO3s cC6 gO6 gO6 gO6 cC2s gO6 cO2s gO6 cC5s gO6 cO5s gO6 cC4 gO6 cO2 gO6 cC3s gO6 cC2 gO6 cO3s gO6 cN4 gO6 cN3 gO6 cN1 gO6 cP gO6 cC1s gO6 cO4s gO6 cC4s gO6 cC5 gO6 cC6 gN2 gO6 gN2 gN2 gN2 cC2s gN2 cO2s gN2 cC5s gN2 cO5s gN2 cC4 gN2 cO2 gN2 cC3s gN2 cC2 gN2 cO3s gN2 cN4 gN2 cN3 gN2 cN1 gN2 cP gN2 cC1s gN2 cO4s gN2 cC4s gN2 cC5 gN2 cC6 gN3 gC6 gN3 gC8 gN3 gO6 gN3 gN2 gN3 gN3 gN3 gN1 gN3 gN7 gN3 gC2 gN3 cC2s gN3 cO2s gN3 cC5s gN3 cO5s gN3 cC4 gN3 cO2 gN3 cC3s gN3 cC2 gN3 cO3s gN3 cN4 gN3 cN3 gN3 cN1 gN3 cP gN3 cC1s gN3 cO4s gN3 cC4s gN3 cC5 gN3 cC6 gN1 gC6 gN1 gC8 gN1 gO6 gN1 gN2 gN1 gN1 gN1 gN7 gN1 gC2 gN1 cC2s gN1 cO2s gN1 cC5s gN1 cO5s gN1 cC4 gN1 cO2 gN1 cC3s gN1 cC2 gN1 cO3s gN1 cN4 gN1 cN3 gN1 cN1 gN1 cP gN1 cC1s gN1 cO4s gN1 cC4s gN1 cC5 gN1 cC6 gN7 gC6 gN7 gO6 gN7 gN2 gN7 gN7 gN7 gC2 gN7 cC2s gN7 cO2s gN7 cC5s gN7 cO5s gN7 cC4 gN7 cO2 gN7 cC3s gN7 cC2 gN7 cO3s gN7 cN4 gN7 cN3 gN7 cN1 gN7 cP gN7 cC1s gN7 cO4s gN7 cC4s gN7 cC5 gN7 cC6 gN9 gC5 gN9 gC4 gN9 gC6 gN9 gC8 gN9 gO6 gN9 gN2 gN9 gN3 gN9 gN1 gN9 gN7 gN9 gN9 gN9 gC2 gN9 cC2s gN9 cO2s gN9 cC5s gN9 cO5s gN9 cC4 gN9 cO2 gN9 cC3s gN9 cC2 gN9 cO3s gN9 cN4 gN9 cN3 gN9 cN1 gN9 cP gN9 cC1s gN9 cO4s gN9 cC4s gN9 cC5 gN9 cC6 gC2 gO6 gC2 gN2 gC2 gC2 gC2 cC2s gC2 cO2s gC2 cC5s gC2 cO5s gC2 cC4 gC2 cO2 gC2 cC3s gC2 cC2 gC2 cO3s gC2 cN4 gC2 cN3 gC2 cN1 gC2 cP gC2 cC1s gC2 cO4s gC2 cC4s gC2 cC5 gC2 cC6 gC4s gC3s gC4s gC5 gC4s gC4 gC4s gC6 gC4s gC8 gC4s gO2s gC4s gC2s gC4s gC1s gC4s gO3s gC4s gO6 gC4s gN2 gC4s gN3 gC4s gN1 gC4s gN7 gC4s gN9 gC4s gC2 gC4s gC4s gC4s gO4s gC4s cC2s gC4s cO2s gC4s cC5s gC4s cO5s gC4s cC4 gC4s cO2 gC4s cC3s gC4s cC2 gC4s cO3s gC4s cN4 gC4s cN3 gC4s cN1 gC4s cP gC4s cC1s gC4s cO4s gC4s cC4s gC4s cC5 gC4s cC6 gO4s gC3s gO4s gC5 gO4s gC4 gO4s gC6 gO4s gC8 gO4s gO2s gO4s gC2s gO4s gC1s gO4s gO3s gO4s gO6 gO4s gN2 gO4s gN3 gO4s gN1 gO4s gN7 gO4s gN9 gO4s gC2 gO4s gO4s gO4s cC2s gO4s cO2s gO4s cC5s gO4s cO5s gO4s cC4 gO4s cO2 gO4s cC3s gO4s cC2 gO4s cO3s gO4s cN4 gO4s cN3 gO4s cN1 gO4s cP gO4s cC1s gO4s cO4s gO4s cC4s gO4s cC5 gO4s cC6 cC2s cC2s cC2s cO2s cC2s cC4 cC2s cO2 cC2s cC2 cC2s cO3s cC2s cN4 cC2s cN3 cC2s cN1 cC2s cC1s cC2s cC5 cC2s cC6 cO2s cO2s cO2s cC4 cO2s cO2 cO2s cC2 cO2s cO3s cO2s cN4 cO2s cN3 cO2s cN1 cO2s cC1s cO2s cC5 cO2s cC6 cC5s cC2s cC5s cO2s cC5s cC5s cC5s cC4 cC5s cO2 cC5s cC3s cC5s cC2 cC5s cO3s cC5s cN4 cC5s cN3 cC5s cN1 cC5s cC1s cC5s cO4s cC5s cC4s cC5s cC5 cC5s cC6 cO5s cC2s cO5s cO2s cO5s cC5s cO5s cO5s cO5s cC4 cO5s cO2 cO5s cC3s cO5s cC2 cO5s cO3s cO5s cN4 cO5s cN3 cO5s cN1 cO5s cC1s cO5s cO4s cO5s cC4s cO5s cC5 cO5s cC6 cC4 cC4 cC4 cN4 cO2 cC4 cO2 cO2 cO2 cN4 cO2 cC5 cO2 cC6 cC3s cC2s cC3s cO2s cC3s cC4 cC3s cO2 cC3s cC3s cC3s cC2 cC3s cO3s cC3s cN4 cC3s cN3 cC3s cN1 cC3s cC1s cC3s cC5 cC3s cC6 cC2 cC4 cC2 cO2 cC2 cC2 cC2 cN4 cC2 cN3 cC2 cC5 cC2 cC6 cO3s cC4 cO3s cO2 cO3s cC2 cO3s cO3s cO3s cN4 cO3s cN3 cO3s cN1 cO3s cC1s cO3s cC5 cO3s cC6 cN4 cN4 cN3 cC4 cN3 cO2 cN3 cN4 cN3 cN3 cN3 cC5 cN3 cC6 cN1 cC4 cN1 cO2 cN1 cC2 cN1 cN4 cN1 cN3 cN1 cN1 cN1 cC5 cN1 cC6 cP cC2s cP cO2s cP cC5s cP cO5s cP cC4 cP cO2 cP cC3s cP cC2 cP cO3s cP cN4 cP cN3 cP cN1 cP cP cP cC1s cP cO4s cP cC4s cP cC5 cP cC6 cC1s cC4 cC1s cO2 cC1s cC2 cC1s cN4 cC1s cN3 cC1s cN1 cC1s cC1s cC1s cC5 cC1s cC6 cO4s cC2s cO4s cO2s cO4s cC4 cO4s cO2 cO4s cC3s cO4s cC2 cO4s cO3s cO4s cN4 cO4s cN3 cO4s cN1 cO4s cC1s cO4s cO4s cO4s cC5 cO4s cC6 cC4s cC2s cC4s cO2s cC4s cC4 cC4s cO2 cC4s cC3s cC4s cC2 cC4s cO3s cC4s cN4 cC4s cN3 cC4s cN1 cC4s cC1s cC4s cO4s cC4s cC4s cC4s cC5 cC4s cC6 cC5 cC4 cC5 cN4 cC5 cC5 cC6 cC4 cC6 cN4 cC6 cC5 cC6 cC6 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = no ;berendsen ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300;50 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Random seed for Andersen thermostat andersen_seed = 815131 ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no;yes gen_temp = 300;50 gen_seed = 89689454 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = other other aO3s other aO2s other aN7 other aN1 other aN3 other aN9 other aC2s other aO5s other aN6 other aC5s other aC1s other aC2 other aC6 other aC5 other aC4 other aO4s other aC4s other aC8 other aC3s other aP other aO1P other aO2P other uC1s other uC2 other uC2s other uC3s other uC4 other uC4s other uC5 other uC5s other uC6 other uN1 other uN3 other uO2 other uO2s other uO3s other uO4 other uO4s other uO5s other uO1P other uO2P other uP other gC3s other gC5 other gC4 other gC6 other gC8 other gO2s other gP other gC2s other gO5s other gC5s other gC1s other gO3s other gO6 other gN2 other gN3 other gN1 other gN7 other gN9 other gC2 other gC4s other gO4s other gO2P other gO1P other cC2s other cO2s other cO2P other cO1P other cC5s other cO5s other cC4 other cO2 other cC3s other cC2 other cO3s other cN4 other cN3 other cN1 other cP other cC1s other cO4s other cC4s other cC5 other cC6 other constraints = none unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt unknown -- error, see /tmp/tmp2b1bf3/err.txt ; ; File 'mdout.mdp' was generated ; By user: xhuang (1000) ; On host: huang ; At date: Wed Jan 31 15:52:48 2007 ; ; VARIOUS PREPROCESSING OPTIONS title = Yo ; Preprocessor - specify a full path if necessary. cpp = /lib/cpp include = define = ; RUN CONTROL PARAMETERS integrator = md ; Start time and timestep in ps tinit = 0.0 dt = 0.000000001 nsteps = 0; ; For exact run continuation or redoing part of a run init_step = 0 ; mode for center of mass motion removal comm-mode = Linear ; number of steps for center of mass motion removal nstcomm = 1 ; group(s) for center of mass motion removal comm-grps = ; OUTPUT CONTROL OPTIONS ; Output frequency for coords (x), velocities (v) and forces (f) nstxout = 0 nstvout = 0 nstfout = 0 ; Checkpointing helps you continue after crashes nstcheckpoint = 5000 ; Output frequency for energies to log file and energy file nstlog = 100 nstenergy = 100 ; Output frequency and precision for xtc file nstxtcout = 1000 xtc-precision = 1000 ; This selects the subset of atoms for the xtc file. You can ; select multiple groups. By default all atoms will be written. xtc-grps = ; NEIGHBORSEARCHING PARAMETERS ; nblist update frequency nstlist = 1 ; ns algorithm (simple or grid) ns_type = grid ; Periodic boundary conditions: xyz (default), no (vacuum) ; or full (infinite systems only) pbc = xyz ; nblist cut-off rlist = 1.2 ; OPTIONS FOR ELECTROSTATICS AND VDW ; Method for doing electrostatics coulombtype = User ;Cut-off rcoulomb-switch = 0 rcoulomb = 1.2 ; Relative dielectric constant for the medium and the reaction field epsilon-r = 1 epsilon_rf = 1 ; Method for doing Van der Waals vdw-type = User ; cut-off lengths rvdw-switch = 0 rvdw = 1.2 ; Extension of the potential lookup tables beyond the cut-off table-extension = 0.15 ;Selection of energy groups energygrps = aO3s aO2s aN7 aN1 aN3 aN9 aC2s aO5s aN6 aC5s aC1s aC2 aC6 aC5 aC4 aO4s aC4s aC8 aC3s aP aO1P aO2P uC1s uC2 uC2s uC3s uC4 uC4s uC5 uC5s uC6 uN1 uN3 uO2 uO2s uO3s uO4 uO4s uO5s uO1P uO2P uP gC3s gC5 gC4 gC6 gC8 gO2s gP gC2s gO5s gC5s gC1s gO3s gO6 gN2 gN3 gN1 gN7 gN9 gC2 gC4s gO4s gO2P gO1P cC2s cO2s cO2P cO1P cC5s cO5s cC4 cO2 cC3s cC2 cO3s cN4 cN3 cN1 cP cC1s cO4s cC4s cC5 cC6 other ; Seperate tables between energy group pairs energygrp_table = aO3s aO3s aO3s aN7 aO3s aN1 aO3s aN3 aO3s aN9 aO3s aN6 aO3s aC1s aO3s aC2 aO3s aC6 aO3s aC5 aO3s aC4 aO3s aC8 aO3s uC1s aO3s uC2 aO3s uC2s aO3s uC3s aO3s uC4 aO3s uC4s aO3s uC5 aO3s uC5s aO3s uC6 aO3s uN1 aO3s uN3 aO3s uO2 aO3s uO2s aO3s uO3s aO3s uO4 aO3s uO4s aO3s uO5s aO3s uP aO3s gC3s aO3s gC5 aO3s gC4 aO3s gC6 aO3s gC8 aO3s gO2s aO3s gP aO3s gC2s aO3s gO5s aO3s gC5s aO3s gC1s aO3s gO3s aO3s gO6 aO3s gN2 aO3s gN3 aO3s gN1 aO3s gN7 aO3s gN9 aO3s gC2 aO3s gC4s aO3s gO4s aO3s cC2s aO3s cO2s aO3s cC5s aO3s cO5s aO3s cC4 aO3s cO2 aO3s cC3s aO3s cC2 aO3s cO3s aO3s cN4 aO3s cN3 aO3s cN1 aO3s cP aO3s cC1s aO3s cO4s aO3s cC4s aO3s cC5 aO3s cC6 aO2s aO3s aO2s aO2s aO2s aN7 aO2s aN1 aO2s aN3 aO2s aN9 aO2s aN6 aO2s aC1s aO2s aC2 aO2s aC6 aO2s aC5 aO2s aC4 aO2s aC8 aO2s uC1s aO2s uC2 aO2s uC2s aO2s uC3s aO2s uC4 aO2s uC4s aO2s uC5 aO2s uC5s aO2s uC6 aO2s uN1 aO2s uN3 aO2s uO2 aO2s uO2s aO2s uO3s aO2s uO4 aO2s uO4s aO2s uO5s aO2s uP aO2s gC3s aO2s gC5 aO2s gC4 aO2s gC6 aO2s gC8 aO2s gO2s aO2s gP aO2s gC2s aO2s gO5s aO2s gC5s aO2s gC1s aO2s gO3s aO2s gO6 aO2s gN2 aO2s gN3 aO2s gN1 aO2s gN7 aO2s gN9 aO2s gC2 aO2s gC4s aO2s gO4s aO2s cC2s aO2s cO2s aO2s cC5s aO2s cO5s aO2s cC4 aO2s cO2 aO2s cC3s aO2s cC2 aO2s cO3s aO2s cN4 aO2s cN3 aO2s cN1 aO2s cP aO2s cC1s aO2s cO4s aO2s cC4s aO2s cC5 aO2s cC6 aN7 aN7 aN7 aN6 aN7 aC2 aN7 aC6 aN7 uC1s aN7 uC2 aN7 uC2s aN7 uC3s aN7 uC4 aN7 uC4s aN7 uC5 aN7 uC5s aN7 uC6 aN7 uN1 aN7 uN3 aN7 uO2 aN7 uO2s aN7 uO3s aN7 uO4 aN7 uO4s aN7 uO5s aN7 uP aN7 gC3s aN7 gC5 aN7 gC4 aN7 gC6 aN7 gC8 aN7 gO2s aN7 gP aN7 gC2s aN7 gO5s aN7 gC5s aN7 gC1s aN7 gO3s aN7 gO6 aN7 gN2 aN7 gN3 aN7 gN1 aN7 gN7 aN7 gN9 aN7 gC2 aN7 gC4s aN7 gO4s aN7 cC2s aN7 cO2s aN7 cC5s aN7 cO5s aN7 cC4 aN7 cO2 aN7 cC3s aN7 cC2 aN7 cO3s aN7 cN4 aN7 cN3 aN7 cN1 aN7 cP aN7 cC1s aN7 cO4s aN7 cC4s aN7 cC5 aN7 cC6 aN1 aN7 aN1 aN1 aN1 aN6 aN1 aC2 aN1 aC6 aN1 aC8 aN1 uC1s aN1 uC2 aN1 uC2s aN1 uC3s aN1 uC4 aN1 uC4s aN1 uC5 aN1 uC5s aN1 uC6 aN1 uN1 aN1 uN3 aN1 uO2 aN1 uO2s aN1 uO3s aN1 uO4 aN1 uO4s aN1 uO5s aN1 uP aN1 gC3s aN1 gC5 aN1 gC4 aN1 gC6 aN1 gC8 aN1 gO2s aN1 gP aN1 gC2s aN1 gO5s aN1 gC5s aN1 gC1s aN1 gO3s aN1 gO6 aN1 gN2 aN1 gN3 aN1 gN1 aN1 gN7 aN1 gN9 aN1 gC2 aN1 gC4s aN1 gO4s aN1 cC2s aN1 cO2s aN1 cC5s aN1 cO5s aN1 cC4 aN1 cO2 aN1 cC3s aN1 cC2 aN1 cO3s aN1 cN4 aN1 cN3 aN1 cN1 aN1 cP aN1 cC1s aN1 cO4s aN1 cC4s aN1 cC5 aN1 cC6 aN3 aN7 aN3 aN1 aN3 aN3 aN3 aN6 aN3 aC2 aN3 aC6 aN3 aC8 aN3 uC1s aN3 uC2 aN3 uC2s aN3 uC3s aN3 uC4 aN3 uC4s aN3 uC5 aN3 uC5s aN3 uC6 aN3 uN1 aN3 uN3 aN3 uO2 aN3 uO2s aN3 uO3s aN3 uO4 aN3 uO4s aN3 uO5s aN3 uP aN3 gC3s aN3 gC5 aN3 gC4 aN3 gC6 aN3 gC8 aN3 gO2s aN3 gP aN3 gC2s aN3 gO5s aN3 gC5s aN3 gC1s aN3 gO3s aN3 gO6 aN3 gN2 aN3 gN3 aN3 gN1 aN3 gN7 aN3 gN9 aN3 gC2 aN3 gC4s aN3 gO4s aN3 cC2s aN3 cO2s aN3 cC5s aN3 cO5s aN3 cC4 aN3 cO2 aN3 cC3s aN3 cC2 aN3 cO3s aN3 cN4 aN3 cN3 aN3 cN1 aN3 cP aN3 cC1s aN3 cO4s aN3 cC4s aN3 cC5 aN3 cC6 aN9 aN7 aN9 aN1 aN9 aN3 aN9 aN9 aN9 aN6 aN9 aC2 aN9 aC6 aN9 aC5 aN9 aC4 aN9 aC8 aN9 uC1s aN9 uC2 aN9 uC2s aN9 uC3s aN9 uC4 aN9 uC4s aN9 uC5 aN9 uC5s aN9 uC6 aN9 uN1 aN9 uN3 aN9 uO2 aN9 uO2s aN9 uO3s aN9 uO4 aN9 uO4s aN9 uO5s aN9 uP aN9 gC3s aN9 gC5 aN9 gC4 aN9 gC6 aN9 gC8 aN9 gO2s aN9 gP aN9 gC2s aN9 gO5s aN9 gC5s aN9 gC1s aN9 gO3s aN9 gO6 aN9 gN2 aN9 gN3 aN9 gN1 aN9 gN7 aN9 gN9 aN9 gC2 aN9 gC4s aN9 gO4s aN9 cC2s aN9 cO2s aN9 cC5s aN9 cO5s aN9 cC4 aN9 cO2 aN9 cC3s aN9 cC2 aN9 cO3s aN9 cN4 aN9 cN3 aN9 cN1 aN9 cP aN9 cC1s aN9 cO4s aN9 cC4s aN9 cC5 aN9 cC6 aC2s aO3s aC2s aO2s aC2s aN7 aC2s aN1 aC2s aN3 aC2s aN9 aC2s aC2s aC2s aN6 aC2s aC1s aC2s aC2 aC2s aC6 aC2s aC5 aC2s aC4 aC2s aC8 aC2s uC1s aC2s uC2 aC2s uC2s aC2s uC3s aC2s uC4 aC2s uC4s aC2s uC5 aC2s uC5s aC2s uC6 aC2s uN1 aC2s uN3 aC2s uO2 aC2s uO2s aC2s uO3s aC2s uO4 aC2s uO4s aC2s uO5s aC2s uP aC2s gC3s aC2s gC5 aC2s gC4 aC2s gC6 aC2s gC8 aC2s gO2s aC2s gP aC2s gC2s aC2s gO5s aC2s gC5s aC2s gC1s aC2s gO3s aC2s gO6 aC2s gN2 aC2s gN3 aC2s gN1 aC2s gN7 aC2s gN9 aC2s gC2 aC2s gC4s aC2s gO4s aC2s cC2s aC2s cO2s aC2s cC5s aC2s cO5s aC2s cC4 aC2s cO2 aC2s cC3s aC2s cC2 aC2s cO3s aC2s cN4 aC2s cN3 aC2s cN1 aC2s cP aC2s cC1s aC2s cO4s aC2s cC4s aC2s cC5 aC2s cC6 aO5s aO3s aO5s aO2s aO5s aN7 aO5s aN1 aO5s aN3 aO5s aN9 aO5s aC2s aO5s aO5s aO5s aN6 aO5s aC5s aO5s aC1s aO5s aC2 aO5s aC6 aO5s aC5 aO5s aC4 aO5s aO4s aO5s aC4s aO5s aC8 aO5s aC3s aO5s uC1s aO5s uC2 aO5s uC2s aO5s uC3s aO5s uC4 aO5s uC4s aO5s uC5 aO5s uC5s aO5s uC6 aO5s uN1 aO5s uN3 aO5s uO2 aO5s uO2s aO5s uO3s aO5s uO4 aO5s uO4s aO5s uO5s aO5s uP aO5s gC3s aO5s gC5 aO5s gC4 aO5s gC6 aO5s gC8 aO5s gO2s aO5s gP aO5s gC2s aO5s gO5s aO5s gC5s aO5s gC1s aO5s gO3s aO5s gO6 aO5s gN2 aO5s gN3 aO5s gN1 aO5s gN7 aO5s gN9 aO5s gC2 aO5s gC4s aO5s gO4s aO5s cC2s aO5s cO2s aO5s cC5s aO5s cO5s aO5s cC4 aO5s cO2 aO5s cC3s aO5s cC2 aO5s cO3s aO5s cN4 aO5s cN3 aO5s cN1 aO5s cP aO5s cC1s aO5s cO4s aO5s cC4s aO5s cC5 aO5s cC6 aN6 aN6 aN6 uC1s aN6 uC2 aN6 uC2s aN6 uC3s aN6 uC4 aN6 uC4s aN6 uC5 aN6 uC5s aN6 uC6 aN6 uN1 aN6 uN3 aN6 uO2 aN6 uO2s aN6 uO3s aN6 uO4 aN6 uO4s aN6 uO5s aN6 uP aN6 gC3s aN6 gC5 aN6 gC4 aN6 gC6 aN6 gC8 aN6 gO2s aN6 gP aN6 gC2s aN6 gO5s aN6 gC5s aN6 gC1s aN6 gO3s aN6 gO6 aN6 gN2 aN6 gN3 aN6 gN1 aN6 gN7 aN6 gN9 aN6 gC2 aN6 gC4s aN6 gO4s aN6 cC2s aN6 cO2s aN6 cC5s aN6 cO5s aN6 cC4 aN6 cO2 aN6 cC3s aN6 cC2 aN6 cO3s aN6 cN4 aN6 cN3 aN6 cN1 aN6 cP aN6 cC1s aN6 cO4s aN6 cC4s aN6 cC5 aN6 cC6 aC5s aO3s aC5s aO2s aC5s aN7 aC5s aN1 aC5s aN3 aC5s aN9 aC5s aC2s aC5s aN6 aC5s aC5s aC5s aC1s aC5s aC2 aC5s aC6 aC5s aC5 aC5s aC4 aC5s aO4s aC5s aC4s aC5s aC8 aC5s aC3s aC5s uC1s aC5s uC2 aC5s uC2s aC5s uC3s aC5s uC4 aC5s uC4s aC5s uC5 aC5s uC5s aC5s uC6 aC5s uN1 aC5s uN3 aC5s uO2 aC5s uO2s aC5s uO3s aC5s uO4 aC5s uO4s aC5s uO5s aC5s uP aC5s gC3s aC5s gC5 aC5s gC4 aC5s gC6 aC5s gC8 aC5s gO2s aC5s gP aC5s gC2s aC5s gO5s aC5s gC5s aC5s gC1s aC5s gO3s aC5s gO6 aC5s gN2 aC5s gN3 aC5s gN1 aC5s gN7 aC5s gN9 aC5s gC2 aC5s gC4s aC5s gO4s aC5s cC2s aC5s cO2s aC5s cC5s aC5s cO5s aC5s cC4 aC5s cO2 aC5s cC3s aC5s cC2 aC5s cO3s aC5s cN4 aC5s cN3 aC5s cN1 aC5s cP aC5s cC1s aC5s cO4s aC5s cC4s aC5s cC5 aC5s cC6 aC1s aN7 aC1s aN1 aC1s aN3 aC1s aN9 aC1s aN6 aC1s aC1s aC1s aC2 aC1s aC6 aC1s aC5 aC1s aC4 aC1s aC8 aC1s uC1s aC1s uC2 aC1s uC2s aC1s uC3s aC1s uC4 aC1s uC4s aC1s uC5 aC1s uC5s aC1s uC6 aC1s uN1 aC1s uN3 aC1s uO2 aC1s uO2s aC1s uO3s aC1s uO4 aC1s uO4s aC1s uO5s aC1s uP aC1s gC3s aC1s gC5 aC1s gC4 aC1s gC6 aC1s gC8 aC1s gO2s aC1s gP aC1s gC2s aC1s gO5s aC1s gC5s aC1s gC1s aC1s gO3s aC1s gO6 aC1s gN2 aC1s gN3 aC1s gN1 aC1s gN7 aC1s gN9 aC1s gC2 aC1s gC4s aC1s gO4s aC1s cC2s aC1s cO2s aC1s cC5s aC1s cO5s aC1s cC4 aC1s cO2 aC1s cC3s aC1s cC2 aC1s cO3s aC1s cN4 aC1s cN3 aC1s cN1 aC1s cP aC1s cC1s aC1s cO4s aC1s cC4s aC1s cC5 aC1s cC6 aC2 aN6 aC2 aC2 aC2 uC1s aC2 uC2 aC2 uC2s aC2 uC3s aC2 uC4 aC2 uC4s aC2 uC5 aC2 uC5s aC2 uC6 aC2 uN1 aC2 uN3 aC2 uO2 aC2 uO2s aC2 uO3s aC2 uO4 aC2 uO4s aC2 uO5s aC2 uP aC2 gC3s aC2 gC5 aC2 gC4 aC2 gC6 aC2 gC8 aC2 gO2s aC2 gP aC2 gC2s aC2 gO5s aC2 gC5s aC2 gC1s aC2 gO3s aC2 gO6 aC2 gN2 aC2 gN3 aC2 gN1 aC2 gN7 aC2 gN9 aC2 gC2 aC2 gC4s aC2 gO4s aC2 cC2s aC2 cO2s aC2 cC5s aC2 cO5s aC2 cC4 aC2 cO2 aC2 cC3s aC2 cC2 aC2 cO3s aC2 cN4 aC2 cN3 aC2 cN1 aC2 cP aC2 cC1s aC2 cO4s aC2 cC4s aC2 cC5 aC2 cC6 aC6 aN6 aC6 aC2 aC6 aC6 aC6 uC1s aC6 uC2 aC6 uC2s aC6 uC3s aC6 uC4 aC6 uC4s aC6 uC5 aC6 uC5s aC6 uC6 aC6 uN1 aC6 uN3 aC6 uO2 aC6 uO2s aC6 uO3s aC6 uO4 aC6 uO4s aC6 uO5s aC6 uP aC6 gC3s aC6 gC5 aC6 gC4 aC6 gC6 aC6 gC8 aC6 gO2s aC6 gP aC6 gC2s aC6 gO5s aC6 gC5s aC6 gC1s aC6 gO3s aC6 gO6 aC6 gN2 aC6 gN3 aC6 gN1 aC6 gN7 aC6 gN9 aC6 gC2 aC6 gC4s aC6 gO4s aC6 cC2s aC6 cO2s aC6 cC5s aC6 cO5s aC6 cC4 aC6 cO2 aC6 cC3s aC6 cC2 aC6 cO3s aC6 cN4 aC6 cN3 aC6 cN1 aC6 cP aC6 cC1s aC6 cO4s aC6 cC4s aC6 cC5 aC6 cC6 aC5 aN7 aC5 aN1 aC5 aN3 aC5 aN6 aC5 aC2 aC5 aC6 aC5 aC5 aC5 aC8 aC5 uC1s aC5 uC2 aC5 uC2s aC5 uC3s aC5 uC4 aC5 uC4s aC5 uC5 aC5 uC5s aC5 uC6 aC5 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gN7 cO5s gN7 cC4 gN7 cO2 gN7 cC3s gN7 cC2 gN7 cO3s gN7 cN4 gN7 cN3 gN7 cN1 gN7 cP gN7 cC1s gN7 cO4s gN7 cC4s gN7 cC5 gN7 cC6 gN9 gC5 gN9 gC4 gN9 gC6 gN9 gC8 gN9 gO6 gN9 gN2 gN9 gN3 gN9 gN1 gN9 gN7 gN9 gN9 gN9 gC2 gN9 cC2s gN9 cO2s gN9 cC5s gN9 cO5s gN9 cC4 gN9 cO2 gN9 cC3s gN9 cC2 gN9 cO3s gN9 cN4 gN9 cN3 gN9 cN1 gN9 cP gN9 cC1s gN9 cO4s gN9 cC4s gN9 cC5 gN9 cC6 gC2 gO6 gC2 gN2 gC2 gC2 gC2 cC2s gC2 cO2s gC2 cC5s gC2 cO5s gC2 cC4 gC2 cO2 gC2 cC3s gC2 cC2 gC2 cO3s gC2 cN4 gC2 cN3 gC2 cN1 gC2 cP gC2 cC1s gC2 cO4s gC2 cC4s gC2 cC5 gC2 cC6 gC4s gC3s gC4s gC5 gC4s gC4 gC4s gC6 gC4s gC8 gC4s gO2s gC4s gC2s gC4s gC1s gC4s gO3s gC4s gO6 gC4s gN2 gC4s gN3 gC4s gN1 gC4s gN7 gC4s gN9 gC4s gC2 gC4s gC4s gC4s gO4s gC4s cC2s gC4s cO2s gC4s cC5s gC4s cO5s gC4s cC4 gC4s cO2 gC4s cC3s gC4s cC2 gC4s cO3s gC4s cN4 gC4s cN3 gC4s cN1 gC4s cP gC4s cC1s gC4s cO4s gC4s cC4s gC4s cC5 gC4s cC6 gO4s gC3s gO4s gC5 gO4s gC4 gO4s gC6 gO4s gC8 gO4s gO2s gO4s gC2s gO4s gC1s gO4s gO3s gO4s gO6 gO4s gN2 gO4s gN3 gO4s gN1 gO4s gN7 gO4s gN9 gO4s gC2 gO4s gO4s gO4s cC2s gO4s cO2s gO4s cC5s gO4s cO5s gO4s cC4 gO4s cO2 gO4s cC3s gO4s cC2 gO4s cO3s gO4s cN4 gO4s cN3 gO4s cN1 gO4s cP gO4s cC1s gO4s cO4s gO4s cC4s gO4s cC5 gO4s cC6 cC2s cC2s cC2s cO2s cC2s cC4 cC2s cO2 cC2s cC2 cC2s cO3s cC2s cN4 cC2s cN3 cC2s cN1 cC2s cC1s cC2s cC5 cC2s cC6 cO2s cO2s cO2s cC4 cO2s cO2 cO2s cC2 cO2s cO3s cO2s cN4 cO2s cN3 cO2s cN1 cO2s cC1s cO2s cC5 cO2s cC6 cC5s cC2s cC5s cO2s cC5s cC5s cC5s cC4 cC5s cO2 cC5s cC3s cC5s cC2 cC5s cO3s cC5s cN4 cC5s cN3 cC5s cN1 cC5s cC1s cC5s cO4s cC5s cC4s cC5s cC5 cC5s cC6 cO5s cC2s cO5s cO2s cO5s cC5s cO5s cO5s cO5s cC4 cO5s cO2 cO5s cC3s cO5s cC2 cO5s cO3s cO5s cN4 cO5s cN3 cO5s cN1 cO5s cC1s cO5s cO4s cO5s cC4s cO5s cC5 cO5s cC6 cC4 cC4 cC4 cN4 cO2 cC4 cO2 cO2 cO2 cN4 cO2 cC5 cO2 cC6 cC3s cC2s cC3s cO2s cC3s cC4 cC3s cO2 cC3s cC3s cC3s cC2 cC3s cO3s cC3s cN4 cC3s cN3 cC3s cN1 cC3s cC1s cC3s cC5 cC3s cC6 cC2 cC4 cC2 cO2 cC2 cC2 cC2 cN4 cC2 cN3 cC2 cC5 cC2 cC6 cO3s cC4 cO3s cO2 cO3s cC2 cO3s cO3s cO3s cN4 cO3s cN3 cO3s cN1 cO3s cC1s cO3s cC5 cO3s cC6 cN4 cN4 cN3 cC4 cN3 cO2 cN3 cN4 cN3 cN3 cN3 cC5 cN3 cC6 cN1 cC4 cN1 cO2 cN1 cC2 cN1 cN4 cN1 cN3 cN1 cN1 cN1 cC5 cN1 cC6 cP cC2s cP cO2s cP cC5s cP cO5s cP cC4 cP cO2 cP cC3s cP cC2 cP cO3s cP cN4 cP cN3 cP cN1 cP cP cP cC1s cP cO4s cP cC4s cP cC5 cP cC6 cC1s cC4 cC1s cO2 cC1s cC2 cC1s cN4 cC1s cN3 cC1s cN1 cC1s cC1s cC1s cC5 cC1s cC6 cO4s cC2s cO4s cO2s cO4s cC4 cO4s cO2 cO4s cC3s cO4s cC2 cO4s cO3s cO4s cN4 cO4s cN3 cO4s cN1 cO4s cC1s cO4s cO4s cO4s cC5 cO4s cC6 cC4s cC2s cC4s cO2s cC4s cC4 cC4s cO2 cC4s cC3s cC4s cC2 cC4s cO3s cC4s cN4 cC4s cN3 cC4s cN1 cC4s cC1s cC4s cO4s cC4s cC4s cC4s cC5 cC4s cC6 cC5 cC4 cC5 cN4 cC5 cC5 cC6 cC4 cC6 cN4 cC6 cC5 cC6 cC6 ; OPTIONS FOR WEAK COUPLING ALGORITHMS ; Temperature coupling Tcoupl = no ;berendsen ; Groups to couple separately tc-grps = system ; Time constant (ps) and reference temperature (K) tau_t = 0.1 ref_t = 300;50 ; Pressure coupling Pcoupl = no Pcoupltype = isotropic ; Time constant (ps), compressibility (1/bar) and reference P (bar) tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Random seed for Andersen thermostat andersen_seed = 815131 ; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no;yes gen_temp = 300;50 gen_seed = 89689454 ; ENERGY GROUP EXCLUSIONS ; Pairs of energy groups for which all non-bonded interactions are excluded energygrp_excl = other other aO3s other aO2s other aN7 other aN1 other aN3 other aN9 other aC2s other aO5s other aN6 other aC5s other aC1s other aC2 other aC6 other aC5 other aC4 other aO4s other aC4s other aC8 other aC3s other aP other aO1P other aO2P other uC1s other uC2 other uC2s other uC3s other uC4 other uC4s other uC5 other uC5s other uC6 other uN1 other uN3 other uO2 other uO2s other uO3s other uO4 other uO4s other uO5s other uO1P other uO2P other uP other gC3s other gC5 other gC4 other gC6 other gC8 other gO2s other gP other gC2s other gO5s other gC5s other gC1s other gO3s other gO6 other gN2 other gN3 other gN1 other gN7 other gN9 other gC2 other gC4s other gO4s other gO2P other gO1P other cC2s other cO2s other cO2P other cO1P other cC5s other cO5s other cC4 other cO2 other cC3s other cC2 other cO3s other cN4 other cN3 other cN1 other cP other cC1s other cO4s other cC4s other cC5 other cC6 other constraints = none unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt unknown -- error, see /tmp/tmp529vpP/err.txt