start - parameters: File name /home/rpdock/web/media/jobs/85454ebf-9150-4ed5-96f9-8c0a422793d2//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/85454ebf-9150-4ed5-96f9-8c0a422793d2//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 T -156998.05 -606292.29 -190705.77 640000.00 T= 15000.0 K progress 0.338983050847 2 R -331691.76 -643375.30 -208316.46 520000.00 T= 14950.1525424 K progress 0.677966101695 3 T -335183.41 -642823.27 -212360.14 520000.00 T= 14800.6101695 K progress 1.01694915254 4 T -364746.87 -665910.81 -218836.06 520000.00 T= 14750.7627119 K progress 1.35593220339 5 R -244246.89 -632963.59 -211283.30 600000.00 T= 14651.0677966 K progress 1.69491525424 6 T -209852.53 -609176.87 -200675.66 600000.00 T= 14601.220339 K progress 2.03389830508 7 R -388539.68 -677434.25 -231105.43 520000.00 T= 14501.5254237 K progress 2.37288135593 8 R -392689.44 -681613.23 -231076.21 520000.00 T= 14351.9830508 K progress 2.71186440678 9 R -404947.90 -631171.17 -213776.73 440000.00 T= 14302.1355932 K progress 3.05084745763 10 T -402105.23 -597987.12 -204118.12 400000.00 T= 14252.2881356 K progress 3.38983050847 11 R -573134.98 -650604.03 -202530.95 280000.00 T= 14202.440678 K progress 3.72881355932 12 R -651372.00 -652313.71 -199058.29 200000.00 T= 14152.5932203 K progress 4.06779661017 13 R -625683.62 -631639.34 -194044.28 200000.00 T= 14102.7457627 K progress 4.40677966102 14 R -549361.93 -646634.99 -182726.94 280000.00 T= 14052.8983051 K progress 4.74576271186 15 R -546828.07 -643914.00 -182914.07 280000.00 T= 14003.0508475 K progress 5.08474576271 16 T -672363.74 -613593.74 -178770.00 120000.00 T= 13953.2033898 K progress 5.42372881356 17 T -669526.73 -563479.40 -186047.33 80000.00 T= 13803.6610169 K progress 5.76271186441 18 R -660345.09 -551421.94 -188923.14 80000.00 T= 13753.8135593 K progress 6.10169491525 19 R -583124.34 -530442.65 -172681.68 120000.00 T= 13703.9661017 K progress 6.4406779661 20 T -645914.68 -592113.65 -173801.03 120000.00 T= 13654.1186441 K progress 6.77966101695 21 R -625752.61 -570040.01 -175712.60 120000.00 T= 13554.4237288 K progress 7.1186440678 22 R -646182.30 -590989.41 -175192.89 120000.00 T= 13504.5762712 K progress 7.45762711864 23 T -616150.79 -607544.43 -168606.36 160000.00 T= 13454.7288136 K progress 7.79661016949 24 R -546935.13 -550412.96 -156522.17 160000.00 T= 13404.8813559 K progress 8.13559322034 25 R -553486.75 -553976.20 -159510.55 160000.00 T= 13355.0338983 K progress 8.47457627119 26 T -494604.95 -542947.71 -151657.23 200000.00 T= 13305.1864407 K progress 8.81355932203 27 T -573527.61 -490728.48 -162799.14 80000.00 T= 13255.3389831 K progress 9.15254237288 28 T -514466.25 -515652.12 -158814.13 160000.00 T= 12906.4067797 K progress 9.49152542373 29 T -555825.27 -520023.12 -155802.15 120000.00 T= 12856.559322 K progress 9.83050847458 30 T -586163.80 -507460.58 -158703.23 80000.00 T= 12806.7118644 K progress 10.1694915254 31 R -602548.94 -518638.11 -163910.83 80000.00 T= 12657.1694915 K progress 10.5084745763 32 R -617390.20 -532175.78 -165214.43 80000.00 T= 12607.3220339 K progress 10.8474576271 33 R -521661.39 -458139.39 -143522.00 80000.00 T= 12507.6271186 K progress 11.186440678 34 R -529955.21 -462968.75 -146986.46 80000.00 T= 12358.0847458 K progress 11.5254237288 35 R -586163.80 -507460.58 -158703.23 80000.00 T= 12258.3898305 K progress 11.8644067797 36 R -582128.39 -503425.16 -158703.23 80000.00 T= 11959.3050847 K progress 12.2033898305 37 T -624565.96 -540842.32 -163723.64 80000.00 T= 11859.6101695 K progress 12.5423728814 38 R -528594.32 -490872.49 -157721.82 120000.00 T= 11809.7627119 K progress 12.8813559322 39 R -667480.19 -559201.87 -188278.32 80000.00 T= 11759.9152542 K progress 13.2203389831 40 T -676860.79 -609065.00 -187795.79 120000.00 T= 11710.0677966 K progress 13.5593220339 41 R -512612.06 -624054.51 -208557.55 320000.00 T= 11660.220339 K progress 13.8983050847 42 T -452291.94 -582062.49 -190229.45 320000.00 T= 11460.8305085 K progress 14.2372881356 43 T -457177.94 -580943.07 -196234.87 320000.00 T= 11410.9830508 K progress 14.5762711864 44 T -682633.74 -641189.28 -201444.46 160000.00 T= 11361.1355932 K progress 14.9152542373 45 R -709896.42 -669652.57 -200243.85 160000.00 T= 11062.0508475 K progress 15.2542372881 46 T -466202.97 -764786.98 -221416.00 520000.00 T= 10862.6610169 K progress 15.593220339 47 T -342914.71 -679708.73 -183205.98 520000.00 T= 10812.8135593 K progress 15.9322033898 48 T -304386.78 -567691.80 -176694.98 440000.00 T= 10762.9661017 K progress 16.2711864407 49 R -468504.30 -570551.08 -177953.22 280000.00 T= 10713.1186441 K progress 16.6101694915 50 R -617588.70 -674744.41 -182844.28 240000.00 T= 10563.5762712 K progress 16.9491525424 51 T -599741.10 -626728.71 -173012.39 200000.00 T= 9865.71186441 K progress 17.2881355932 52 R -596451.58 -632500.28 -163951.31 200000.00 T= 9566.62711864 K progress 17.6271186441 53 R -578946.11 -630106.52 -148839.59 200000.00 T= 9516.77966102 K progress 17.9661016949 54 T -558621.60 -589712.69 -168908.91 200000.00 T= 9317.38983051 K progress 18.3050847458 55 T -423242.26 -521585.24 -141657.02 240000.00 T= 9267.54237288 K progress 18.6440677966 56 R -423285.07 -521628.05 -141657.02 240000.00 T= 9018.30508475 K progress 18.9830508475 57 T -539882.61 -542288.48 -157594.12 160000.00 T= 8968.45762712 K progress 19.3220338983 58 T -451412.45 -472736.37 -138676.09 160000.00 T= 8121.05084746 K progress 19.6610169492 59 T -283354.02 -465475.70 -137878.32 320000.00 T= 8071.20338983 K progress 20.0 60 T -460237.77 -522090.38 -138147.39 200000.00 T= 8021.3559322 K progress 20.3389830508 61 T -353321.02 -501451.26 -131869.76 280000.00 T= 7921.66101695 K progress 20.6779661017 62 T -448098.26 -476022.80 -132075.46 160000.00 T= 7821.96610169 K progress 21.0169491525 63 R -397662.59 -427170.29 -130492.30 160000.00 T= 7772.11864407 K progress 21.3559322034 64 T -379657.45 -414665.66 -124991.79 160000.00 T= 7722.27118644 K progress 21.6949152542 65 R -431387.07 -491471.97 -139915.10 200000.00 T= 7672.42372881 K progress 22.0338983051 66 R -405416.16 -470471.34 -134944.82 200000.00 T= 7622.57627119 K progress 22.3728813559 67 T -273889.23 -496966.70 -136922.54 360000.00 T= 7522.88135593 K progress 22.7118644068 68 R -268244.04 -492895.70 -135348.33 360000.00 T= 7473.03389831 K progress 23.0508474576 69 R -277712.16 -494020.98 -143691.19 360000.00 T= 7423.18644068 K progress 23.3898305085 70 R -485306.08 -494507.25 -150798.83 160000.00 T= 7373.33898305 K progress 23.7288135593 71 R -443667.83 -422170.92 -141496.91 120000.00 T= 7223.79661017 K progress 24.0677966102 72 R -483207.25 -455817.37 -147389.89 120000.00 T= 7124.10169492 K progress 24.406779661 73 R -556443.66 -512356.15 -164087.51 120000.00 T= 7074.25423729 K progress 24.7457627119 74 R -567797.99 -527130.86 -160667.13 120000.00 T= 6874.86440678 K progress 25.0847457627 75 R -544683.64 -513604.19 -151079.45 120000.00 T= 6825.01694915 K progress 25.4237288136 76 T -512528.54 -444239.57 -148288.97 80000.00 T= 6725.3220339 K progress 25.7627118644 77 R -504594.49 -436220.15 -148374.34 80000.00 T= 6525.93220339 K progress 26.1016949153 78 T -331878.89 -338671.35 -113207.54 120000.00 T= 6376.38983051 K progress 26.4406779661 79 R -405072.87 -398061.26 -127011.61 120000.00 T= 6326.54237288 K progress 26.7796610169 80 R -464690.50 -446290.90 -138399.60 120000.00 T= 6276.69491525 K progress 27.1186440678 81 R -464920.66 -445033.37 -139887.29 120000.00 T= 6127.15254237 K progress 27.4576271186 82 T -448186.19 -468808.65 -139377.54 160000.00 T= 5877.91525424 K progress 27.7966101695 83 T -419941.21 -453338.94 -126602.27 160000.00 T= 5828.06779661 K progress 28.1355932203 84 R -408462.12 -436296.15 -132165.97 160000.00 T= 5778.22033898 K progress 28.4745762712 85 R -478174.37 -441048.15 -117126.22 80000.00 T= 5728.37288136 K progress 28.813559322 86 R -478288.30 -441162.08 -117126.22 80000.00 T= 5578.83050847 K progress 29.1525423729 87 R -418094.74 -445928.77 -132165.97 160000.00 T= 5528.98305085 K progress 29.4915254237 88 R -426402.52 -451636.73 -134765.79 160000.00 T= 5379.44067797 K progress 29.8305084746 89 T -521681.18 -492288.33 -149392.85 120000.00 T= 5329.59322034 K progress 30.1694915254 90 R -474470.23 -456267.77 -138202.45 120000.00 T= 5130.20338983 K progress 30.5084745763 91 T -368579.63 -374955.56 -113624.07 120000.00 T= 4930.81355932 K progress 30.8474576271 92 R -436817.32 -461185.79 -135631.53 160000.00 T= 4831.11864407 K progress 31.186440678 93 T -430110.51 -453933.59 -136176.92 160000.00 T= 4532.03389831 K progress 31.5254237288 94 T -435560.34 -418193.46 -137366.88 120000.00 T= 4432.33898305 K progress 31.8644067797 95 R -441436.28 -387016.71 -134419.57 80000.00 T= 4232.94915254 K progress 32.2033898305 96 T -475574.75 -451152.02 -144422.73 120000.00 T= 3933.86440678 K progress 32.5423728814 97 R -463222.79 -443577.09 -139645.70 120000.00 T= 3784.3220339 K progress 32.8813559322 98 R -429525.11 -420056.37 -129468.75 120000.00 T= 3734.47457627 K progress 33.2203389831 99 R -525722.25 -421357.35 -144364.91 40000.00 T= 3634.77966102 K progress 33.5593220339 100 R -527664.17 -423299.26 -144364.91 40000.00 T= 3485.23728814 K progress 33.8983050847 101 R -525769.95 -421480.64 -144289.30 40000.00 T= 2538.13559322 K progress 34.2372881356 102 R -515857.04 -413446.52 -142410.52 40000.00 T= 2388.59322034 K progress 34.5762711864 103 R -523501.22 -416988.99 -146512.24 40000.00 T= 2239.05084746 K progress 34.9152542373 104 R -542526.96 -430157.89 -152369.08 40000.00 T= 2039.66101695 K progress 35.2542372881 Save no big msg save short traj msg save best.pdb msg save plot e_step.png