start - parameters: File name /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_5796/prot-na_5796.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_5796/prot-na_5796.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - -112688.13 -678109.79 -194578.33 760000.00 1 T -199679.66 -691110.17 -188569.49 680000.00 T= 15000.0 K progress 0.338983050847 2 R -194992.80 -757572.55 -197420.24 760000.00 T= 14950.1525424 K progress 0.677966101695 3 T -201396.18 -785404.98 -215991.20 800000.00 T= 14800.6101695 K progress 1.01694915254 4 R -366702.70 -751643.15 -215059.55 600000.00 T= 14601.220339 K progress 1.35593220339 5 T -289224.04 -696911.07 -192312.97 600000.00 T= 14451.6779661 K progress 1.69491525424 6 T -389132.11 -658783.64 -210348.47 480000.00 T= 14252.2881356 K progress 2.03389830508 7 R -338143.42 -634058.61 -184084.81 480000.00 T= 14202.440678 K progress 2.37288135593 8 R -344272.62 -635701.97 -188570.65 480000.00 T= 14152.5932203 K progress 2.71186440678 9 R -378773.40 -715572.03 -223201.37 560000.00 T= 13853.5084746 K progress 3.05084745763 10 R -349873.32 -726151.29 -223722.03 600000.00 T= 13803.6610169 K progress 3.38983050847 11 T -455192.47 -717745.95 -217446.52 480000.00 T= 13753.8135593 K progress 3.72881355932 12 R -485575.14 -744723.13 -220852.02 480000.00 T= 13703.9661017 K progress 4.06779661017 13 R -681054.29 -717228.00 -203826.29 240000.00 T= 13654.1186441 K progress 4.40677966102 14 T -638805.60 -718179.35 -200626.25 280000.00 T= 13404.8813559 K progress 4.74576271186 15 R -533570.33 -649828.63 -203741.70 320000.00 T= 13355.0338983 K progress 5.08474576271 16 T -495385.68 -606789.05 -168596.64 280000.00 T= 13305.1864407 K progress 5.42372881356 17 T -447444.81 -589128.28 -178316.52 320000.00 T= 13255.3389831 K progress 5.76271186441 18 R -439111.57 -584498.31 -174613.26 320000.00 T= 13205.4915254 K progress 6.10169491525 19 T -449427.17 -601451.92 -167975.25 320000.00 T= 13155.6440678 K progress 6.4406779661 20 R -508666.09 -551889.86 -156776.23 200000.00 T= 12956.2542373 K progress 6.77966101695 21 T -294081.50 -564075.72 -170005.78 440000.00 T= 12856.559322 K progress 7.1186440678 22 R -460797.19 -570985.86 -169811.34 280000.00 T= 12756.8644068 K progress 7.45762711864 23 R -530016.23 -640988.14 -169028.09 280000.00 T= 12707.0169492 K progress 7.79661016949 24 R -665007.58 -680201.70 -184805.89 200000.00 T= 12457.779661 K progress 8.13559322034 25 T -637803.34 -702576.99 -175226.35 240000.00 T= 12407.9322034 K progress 8.47457627119 26 R -644322.11 -707731.06 -176591.05 240000.00 T= 12358.0847458 K progress 8.81355932203 27 R -443763.91 -594466.71 -169297.19 320000.00 T= 12158.6949153 K progress 9.15254237288 28 R -524008.58 -631570.79 -172437.79 280000.00 T= 12108.8474576 K progress 9.49152542373 29 R -444649.21 -601167.22 -163481.99 320000.00 T= 11959.3050847 K progress 9.83050847458 30 R -695531.93 -721609.37 -173922.56 200000.00 T= 11710.0677966 K progress 10.1694915254 31 R -651751.37 -707528.00 -184223.37 240000.00 T= 11460.8305085 K progress 10.5084745763 32 R -639615.96 -697529.18 -182086.79 240000.00 T= 11261.440678 K progress 10.8474576271 33 T -736392.19 -739592.94 -196799.25 200000.00 T= 10812.8135593 K progress 11.186440678 34 R -634515.55 -692973.96 -181541.59 240000.00 T= 10762.9661017 K progress 11.5254237288 35 R -613295.24 -667169.91 -186125.33 240000.00 T= 10713.1186441 K progress 11.8644067797 36 R -622401.61 -671613.70 -190787.91 240000.00 T= 10663.2711864 K progress 12.2033898305 37 R -482784.78 -629754.67 -173030.11 320000.00 T= 10264.4915254 K progress 12.5423728814 38 T -585924.42 -654444.94 -171479.47 240000.00 T= 10214.6440678 K progress 12.8813559322 39 T -431528.94 -655605.49 -175923.45 400000.00 T= 10164.7966102 K progress 13.2203389831 40 T -564107.59 -633631.47 -170476.12 240000.00 T= 10065.1016949 K progress 13.5593220339 41 R -556443.63 -625773.88 -170669.75 240000.00 T= 9965.40677966 K progress 13.8983050847 42 R -604493.35 -671410.93 -173082.42 240000.00 T= 9915.55932203 K progress 14.2372881356 43 R -619934.17 -648493.95 -171440.22 200000.00 T= 9716.16949153 K progress 14.5762711864 44 R -591404.02 -697024.21 -174379.81 280000.00 T= 9666.3220339 K progress 14.9152542373 45 R -392272.05 -627497.76 -164774.29 400000.00 T= 9566.62711864 K progress 15.2542372881 46 R -463325.21 -596157.52 -147167.69 280000.00 T= 9516.77966102 K progress 15.593220339 47 R -472475.55 -625533.95 -166941.60 320000.00 T= 9417.08474576 K progress 15.9322033898 48 T -231125.14 -562083.74 -149041.40 480000.00 T= 9118.0 K progress 16.2711864407 49 T -415763.83 -611834.88 -163928.95 360000.00 T= 9068.15254237 K progress 16.6101694915 50 T -432487.94 -644242.42 -188245.52 400000.00 T= 9018.30508475 K progress 16.9491525424 51 R -477236.05 -653102.38 -184133.67 360000.00 T= 8968.45762712 K progress 17.2881355932 52 R -476659.47 -650032.70 -186626.77 360000.00 T= 8918.61016949 K progress 17.6271186441 53 R -478888.29 -651877.06 -187011.22 360000.00 T= 8719.22033898 K progress 17.9661016949 54 R -474656.24 -647645.01 -187011.22 360000.00 T= 8669.37288136 K progress 18.3050847458 55 T -629853.99 -624063.35 -165790.64 160000.00 T= 8619.52542373 K progress 18.6440677966 56 T -466471.72 -646409.39 -180062.33 360000.00 T= 8519.83050847 K progress 18.9830508475 57 R -535846.51 -696304.25 -199542.26 360000.00 T= 8469.98305085 K progress 19.3220338983 58 R -709695.59 -684506.80 -185188.79 160000.00 T= 8320.44067797 K progress 19.6610169492 59 T -638468.79 -649653.24 -188815.56 200000.00 T= 8021.3559322 K progress 20.0 60 R -413027.37 -702910.57 -190116.80 480000.00 T= 7971.50847458 K progress 20.3389830508 61 T -424596.88 -682817.04 -181779.84 440000.00 T= 7821.96610169 K progress 20.6779661017 62 T -596130.43 -745683.57 -170446.86 320000.00 T= 7772.11864407 K progress 21.0169491525 63 T -662989.36 -728511.48 -174477.89 240000.00 T= 7522.88135593 K progress 21.3559322034 64 R -684953.51 -741901.90 -183051.61 240000.00 T= 7373.33898305 K progress 21.6949152542 65 R -554326.42 -736902.90 -177423.53 360000.00 T= 7223.79661017 K progress 22.0338983051 66 R -687175.72 -744034.10 -183141.62 240000.00 T= 7173.94915254 K progress 22.3728813559 67 R -682290.09 -739238.47 -183051.61 240000.00 T= 6675.47457627 K progress 22.7118644068 68 R -718494.07 -741074.58 -177419.49 200000.00 T= 6525.93220339 K progress 23.0508474576 69 R -716443.70 -739990.64 -176453.06 200000.00 T= 6226.84745763 K progress 23.3898305085 70 R -715101.45 -734573.52 -180527.93 200000.00 T= 5080.3559322 K progress 23.7288135593 71 T -704478.66 -723309.16 -181169.50 200000.00 T= 4731.42372881 K progress 24.0677966102 72 R -776234.40 -748004.53 -188229.87 160000.00 T= 4083.40677966 K progress 24.406779661 73 T -679391.71 -737656.86 -181734.84 240000.00 T= 3385.54237288 K progress 24.7457627119 74 R -683628.70 -732885.38 -190743.32 240000.00 T= 3285.84745763 K progress 25.0847457627 75 R -687678.86 -739146.70 -188532.15 240000.00 T= 2587.98305085 K progress 25.4237288136 Save no big msg save short traj msg save best.pdb msg save plot e_step.png