start - parameters: File name /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_3525/prot-na_3525.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_3525/prot-na_3525.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - -129395.37 -656438.75 -232956.62 760000.00 1 R -130488.11 -655704.25 -234783.86 760000.00 T= 15000.0 K progress 0.338983050847 2 R 9516.31 -675379.51 -235104.18 920000.00 T= 14950.1525424 K progress 0.677966101695 3 T -86546.34 -807297.41 -239248.93 960000.00 T= 14850.4576271 K progress 1.01694915254 4 T 12078.64 -717596.49 -230324.87 960000.00 T= 14750.7627119 K progress 1.35593220339 5 T 41411.55 -685143.85 -233444.60 960000.00 T= 14700.9152542 K progress 1.69491525424 6 T -208050.72 -744196.46 -263854.26 800000.00 T= 14601.220339 K progress 2.03389830508 7 R -42365.15 -753667.63 -248697.52 960000.00 T= 14501.5254237 K progress 2.37288135593 8 R -32333.21 -731075.23 -261257.98 960000.00 T= 14252.2881356 K progress 2.71186440678 9 T 388874.60 -732823.31 -238302.09 1360000.00 T= 14152.5932203 K progress 3.05084745763 10 R 498618.66 -710685.60 -230695.74 1440000.00 T= 14102.7457627 K progress 3.38983050847 11 R 385366.82 -734738.10 -239895.08 1360000.00 T= 14052.8983051 K progress 3.72881355932 12 T 249686.41 -757421.05 -232892.54 1240000.00 T= 14003.0508475 K progress 4.06779661017 13 T 177988.53 -715410.61 -226600.86 1120000.00 T= 13953.2033898 K progress 4.40677966102 14 R 189662.81 -716414.17 -213923.02 1120000.00 T= 13903.3559322 K progress 4.74576271186 15 R 256522.70 -683723.02 -219754.27 1160000.00 T= 13853.5084746 K progress 5.08474576271 16 R 193286.18 -712734.66 -213979.15 1120000.00 T= 13554.4237288 K progress 5.42372881356 17 R 259467.48 -680778.24 -219754.27 1160000.00 T= 13504.5762712 K progress 5.76271186441 18 R 456050.49 -621414.12 -202535.39 1280000.00 T= 13454.7288136 K progress 6.10169491525 19 T 115770.45 -491389.69 -152839.85 760000.00 T= 13404.8813559 K progress 6.4406779661 20 R 111278.12 -496430.97 -152290.91 760000.00 T= 13305.1864407 K progress 6.77966101695 21 R 348034.70 -536359.42 -195605.88 1080000.00 T= 13205.4915254 K progress 7.1186440678 22 R 122698.37 -488439.81 -148861.82 760000.00 T= 13105.7966102 K progress 7.45762711864 23 T 368752.24 -560107.50 -191140.26 1120000.00 T= 12906.4067797 K progress 7.79661016949 24 T 319968.24 -485954.32 -154077.44 960000.00 T= 12856.559322 K progress 8.13559322034 25 T 356927.63 -573174.27 -189898.11 1120000.00 T= 12806.7118644 K progress 8.47457627119 26 R 36009.01 -658740.48 -225250.51 920000.00 T= 12756.8644068 K progress 8.81355932203 27 T -57989.17 -743682.47 -234306.70 920000.00 T= 12707.0169492 K progress 9.15254237288 28 T -84277.21 -631205.12 -213072.10 760000.00 T= 12557.4745763 K progress 9.49152542373 29 R -156053.80 -657806.34 -218247.46 720000.00 T= 12507.6271186 K progress 9.83050847458 30 R -133300.47 -664969.06 -228331.41 760000.00 T= 12258.3898305 K progress 10.1694915254 31 R -181471.82 -694483.63 -206988.19 720000.00 T= 12208.5423729 K progress 10.5084745763 32 R -174822.13 -679332.70 -215489.43 720000.00 T= 12158.6949153 K progress 10.8474576271 33 T -327878.72 -712366.66 -215512.06 600000.00 T= 12108.8474576 K progress 11.186440678 34 R -409194.96 -651021.98 -198172.98 440000.00 T= 12059.0 K progress 11.5254237288 35 T -487331.16 -684255.10 -203076.06 400000.00 T= 12009.1525424 K progress 11.8644067797 36 R -494039.42 -680762.27 -213277.15 400000.00 T= 11959.3050847 K progress 12.2033898305 37 R -482513.57 -683992.92 -198520.65 400000.00 T= 11909.4576271 K progress 12.5423728814 38 R -373381.85 -534970.36 -158411.49 320000.00 T= 11809.7627119 K progress 12.8813559322 39 R -305212.06 -591361.75 -153850.31 440000.00 T= 11759.9152542 K progress 13.2203389831 40 R -317362.23 -584306.70 -173055.53 440000.00 T= 11710.0677966 K progress 13.5593220339 41 R -364067.68 -524938.14 -159129.53 320000.00 T= 11660.220339 K progress 13.8983050847 42 T -491715.72 -526700.95 -165014.76 200000.00 T= 11460.8305085 K progress 14.2372881356 43 R -636783.68 -589477.08 -167306.60 120000.00 T= 11261.440678 K progress 14.5762711864 44 T -589567.29 -539726.73 -169840.56 120000.00 T= 10812.8135593 K progress 14.9152542373 45 R -630384.74 -578862.35 -171522.39 120000.00 T= 10713.1186441 K progress 15.2542372881 46 R -630088.85 -604851.85 -185237.00 160000.00 T= 10663.2711864 K progress 15.593220339 47 R -567335.65 -554368.41 -172967.24 160000.00 T= 10563.5762712 K progress 15.9322033898 48 R -571082.63 -562411.51 -168671.13 160000.00 T= 10513.7288136 K progress 16.2711864407 49 R -684650.51 -620218.81 -184431.70 120000.00 T= 10463.8813559 K progress 16.6101694915 50 R -628785.00 -575776.91 -173008.09 120000.00 T= 10314.3389831 K progress 16.9491525424 51 T -637083.64 -619853.79 -177229.85 160000.00 T= 10264.4915254 K progress 17.2881355932 52 T -563592.85 -517617.31 -165975.54 120000.00 T= 9965.40677966 K progress 17.6271186441 53 R -544560.60 -513187.61 -151372.99 120000.00 T= 9865.71186441 K progress 17.9661016949 54 R -544560.60 -513187.61 -151372.99 120000.00 T= 9815.86440678 K progress 18.3050847458 55 R -579390.85 -539599.75 -159791.09 120000.00 T= 9716.16949153 K progress 18.6440677966 56 R -507432.34 -507895.06 -159537.28 160000.00 T= 9666.3220339 K progress 18.9830508475 57 T -412108.38 -437218.22 -134890.16 160000.00 T= 9616.47457627 K progress 19.3220338983 58 T -409682.34 -431771.13 -137911.20 160000.00 T= 9516.77966102 K progress 19.6610169492 59 R -243111.71 -424126.14 -138985.57 320000.00 T= 9466.93220339 K progress 20.0 60 R -234240.04 -421440.63 -132799.41 320000.00 T= 9417.08474576 K progress 20.3389830508 61 R -347118.95 -463048.91 -164070.04 280000.00 T= 9367.23728814 K progress 20.6779661017 62 T -444146.94 -524739.15 -159407.79 240000.00 T= 9317.38983051 K progress 21.0169491525 63 R -497898.73 -540133.10 -157765.63 200000.00 T= 9217.69491525 K progress 21.3559322034 64 T -485779.34 -460038.22 -145741.12 120000.00 T= 8769.06779661 K progress 21.6949152542 65 R -488571.56 -462600.04 -145971.52 120000.00 T= 8619.52542373 K progress 22.0338983051 66 T -482439.86 -485739.33 -156700.54 160000.00 T= 8519.83050847 K progress 22.3728813559 67 T -495663.63 -468557.46 -147106.17 120000.00 T= 8270.59322034 K progress 22.7118644068 68 R -497165.18 -468565.00 -148600.17 120000.00 T= 7971.50847458 K progress 23.0508474576 69 R -497186.04 -468565.00 -148621.03 120000.00 T= 7423.18644068 K progress 23.3898305085 70 R -492966.17 -465881.85 -147084.32 120000.00 T= 7373.33898305 K progress 23.7288135593 71 T -399954.67 -448536.64 -151418.03 200000.00 T= 7223.79661017 K progress 24.0677966102 72 R -390398.84 -438859.05 -151539.79 200000.00 T= 7173.94915254 K progress 24.406779661 73 R -364505.20 -424574.62 -139930.59 200000.00 T= 7124.10169492 K progress 24.7457627119 74 R -336930.63 -407551.39 -129379.24 200000.00 T= 7074.25423729 K progress 25.0847457627 75 T -322515.47 -525685.78 -156829.70 360000.00 T= 7024.40677966 K progress 25.4237288136 76 R -422335.94 -501902.81 -160433.13 240000.00 T= 6974.55932203 K progress 25.7627118644 77 T -429385.45 -500783.19 -168602.25 240000.00 T= 5628.6779661 K progress 26.1016949153 78 R -412191.75 -487817.73 -164374.02 240000.00 T= 5528.98305085 K progress 26.4406779661 79 R -419411.34 -495024.61 -164386.73 240000.00 T= 5329.59322034 K progress 26.7796610169 80 R -484918.34 -519439.68 -165478.66 200000.00 T= 5180.05084746 K progress 27.1186440678 81 R -567893.84 -549809.38 -178084.46 160000.00 T= 4980.66101695 K progress 27.4576271186 82 R -407919.78 -548031.73 -179888.05 320000.00 T= 4930.81355932 K progress 27.7966101695 83 R -343307.45 -523502.49 -179804.95 360000.00 T= 4831.11864407 K progress 28.1355932203 84 R -572627.24 -553304.18 -179323.06 160000.00 T= 4731.42372881 K progress 28.4745762712 85 R -572484.95 -553304.18 -179180.77 160000.00 T= 4083.40677966 K progress 28.813559322 86 T -557280.72 -545817.50 -171463.22 160000.00 T= 3335.69491525 K progress 29.1525423729 87 R -553914.97 -541784.52 -172130.45 160000.00 T= 3136.30508475 K progress 29.4915254237 88 R -588180.26 -550212.05 -197968.21 160000.00 T= 2936.91525424 K progress 29.8305084746 89 R -588504.22 -550405.84 -198098.37 160000.00 T= 2488.28813559 K progress 30.1694915254 90 T -644627.89 -571018.37 -193609.52 120000.00 T= 1242.10169492 K progress 30.5084745763 Save no big msg save short traj msg save best.pdb msg save plot e_step.png