/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5 n_dec 21 Fri May 7 14:00:03 2021 Checking of the smallest grid_step Log: ['\n', '*** ERROR: for prot and na molecules the 0.5 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 0.5 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 0.6 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 0.6 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 0.7 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 0.7 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 0.8 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 0.8 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 0.9 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 0.9 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.0 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.0 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.1 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.1 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.2 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.2 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.3 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.3 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.4 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.4 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.5 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.5 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.6 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.6 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.7 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.7 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.8 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.8 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 1.9 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 1.9 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb Log: ['\n', '*** ERROR: for prot and na molecules the 2.0 step is too small for the max.(64x64x64) grid\n', '\n'] ERR ['\n', '*** ERROR: for prot and na molecules the 2.0 step is too small for the max.(64x64x64) grid\n', '\n'] prot.pdb prepare dir: prot-na_10 0 katalog cp prot-na_5/* prot-na_10 cp from 5 Make rpar... close rpar prepare dir: prot-na_15 0 katalog cp prot-na_5/* prot-na_15 cp from 5 Make rpar... close rpar prepare dir: prot-na_20 0 katal/home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5 og cp prot-na_5/* prot-na_20 cp from 5 Make rpar... close rpar prepare dir: prot-na_25 0 katalog cp prot-na_5/* prot-na_25 cp from 5 Make rpar... close rpar prepare dir: prot-na_30 0 katalog cp prot-na_5/* prot-na_30 cp from 5 Make rpar... close rpar gramm is running, wait... ['prot-na_1002.pdb', 'prot-na_1000.pdb', 'prot-na_1001.pdb', 'prot-na_1003.pdb', 'prot-na_1004.pdb', 'prot-na_1005.pdb'] Contacts, str_name: 0 483 663 prot-na_1002.pdb Sterical clashes 0.72850678733 Contacts, str_name: 1 497 691 prot-na_1000.pdb Sterical clashes 0.719247467438 Contacts, str_name: 2 493 710 prot-na_1001.pdb Sterical clashes 0.694366197183 Contacts, str_name: 3 507 684 prot-na_1003.pdb Sterical clashes 0.741228070175 Contacts, str_name: 4 488 691 prot-na_1004.pdb Sterical clashes 0.706222865412 Contacts, str_name: 5 483 678 prot-na_1005.pdb Sterical clashes 0.712389380531 There are 0.716993461345 in the file prot-na_5 d_names: ['prot-na_10', 'prot-na_15', 'prot-na_20', 'prot-na_25', 'prot-na_30'] Working directory is prot-na_10 gramm is running, wait... ['prot-na_1002.pdb', 'prot-na_1000.pdb', 'prot-na_1001.pdb', 'prot-na_1003.pdb', 'prot-na_1004.pdb', 'prot-na_1005.pdb'] Contacts, str_name: 0 71 239 prot-na_1002.pdb Sterical clashes 0.297071129707 Contacts, str_name: 1 53 188 prot-na_1000.pdb Sterical clashes 0.281914893617 Contacts, str_name: 2 78 235 prot-na_1001.pdb Sterical clashes 0.331914893617 Contacts, str_name: 3 113 291 prot-na_1003.pdb Sterical clashes 0.388316151203 Contacts, str_name: 4 63 140 prot-na_1004.pdb Sterical clashes 0.45 Contacts, str_name: 5 118 248 prot-na_1005.pdb Sterical clashes 0.475806451613 Working directory is prot-na_15 gramm is running, wait... ['prot-na_1002.pdb', 'prot-na_1000.pdb', 'prot-na_1001.pdb', 'prot-na_1003.pdb', 'prot-na_1004.pdb', 'prot-na_1005.pdb'] Contacts, str_name: 0 16 89 prot-na_1002.pdb Sterical clashes 0.179775280899 Contacts, str_name: 1 7 54 prot-na_1000.pdb Sterical clashes 0.12962962963 Contacts, str_name: 2 8 76 prot-na_1001.pdb Sterical clashes 0.105263157895 Contacts, str_name: 3 17 105 prot-na_1003.pdb Sterical clashes 0.161904761905 Contacts, str_name: 4 16 88 prot-na_1004.pdb Sterical clashes 0.181818181818 Contacts, str_name: 5 7 64 prot-na_1005.pdb Sterical clashes 0.109375 Generating 10000 decoys first: 1 first: 1001 first: 2001 first: 3001 first: 4001 first: 5001 first: 6001 first: 7001 first: 8001 first: 9001 first: 10001 first: 11001 first: 12001 first: 13001 first: 14001 first: 15001 first: 16001 first: 17001 first: 18001 first: 19001 big_first_l, small_first_l ['ATOM 1 N MET A 469 ', 'ATOM 1058 N PRO B 476 '] ['ATOM 1 P DG B 1 '] Fri May 7 14:45:35 2021 /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15/*-*_*.pdb file_pdb prot-na cmd: find /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5/prot-na_15 -name prot-na_*.pdb > list1.txt {'A': []} {'B': []} run_gramm1::no filtering, list1.txt -> list.txt