Starting serial execution countatoms> Number_of_Atoms= 218 RMST set CHPMAX= 0.4000000000 CHPMIN= 0.2000000000 Initial coordinates: 4.7013664492 -3.0725839182 4.5167489632 4.8476070359 -3.7747295943 3.7778597801 3.7928947568 -3.2731261587 4.9612562336 5.4353792521 -3.1973102321 5.2276615308 4.7117627644 -1.6871074301 3.9660330906 4.6304583394 -1.0167663565 4.8070536035 6.0602090358 -1.4132350883 3.2295124902 6.8944216760 -1.7862845469 3.8655204034 6.0919456879 -1.9760487053 2.2695575313 6.2858590744 -0.0182060808 2.9928260406 7.1715130984 0.0595567437 2.5971742687 3.5118985977 -1.4232106834 3.0728477233 2.4947791759 -2.1100423614 3.1616542014 3.5757593749 -0.4141338694 2.1897402266 4.4186996079 0.1285440670 2.1413875251 2.4960532742 -0.0407078476 1.3008944575 1.7644899989 -0.8353815085 1.2370370885 1.8318038499 1.2546779769 1.8389810892 1.5159449605 1.0563308633 2.8870880753 2.5989499399 2.0596687528 1.8768395676 0.6150181749 1.7797046875 1.0913339790 0.5447553591 2.7807021815 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-3.2311226480 1.2866900494 0.3447520030 -3.3560775281 2.2030800475 0.4599944859 -3.1213735667 0.0584102243 1.5399875726 -3.1742216203 0.0375344827 -6.5052247895 -4.6467967969 0.0973386004 -7.5900100793 -4.0917416890 0.2735071295 -6.1211338619 -5.6822138682 0.8608746539 -5.2431148708 -6.1337089178 0.7304912432 -6.9213982691 -6.2009493950 1.9477859000 -7.5993397578 -5.4368073882 2.3063231256 -7.7328994043 -7.4359395347 1.4864731209 -8.3117483606 -7.1464674410 0.5807133348 -7.0271650163 -8.2421332179 1.1880634744 -8.7124012955 -7.9710616911 2.5429597576 -8.1424136861 -8.2836571787 3.4476128150 -9.4034534476 -7.1516241852 2.8454315858 -9.5323323272 -9.1631653685 2.0240761768 -10.0955047638 -8.8403535606 1.1197813939 -8.8291201803 -9.9701995134 1.7183693277 -10.5131935011 -9.7124684283 3.0633640967 -9.9679315516 -10.0640276850 3.9657495918 -11.2425030695 -8.9291589908 3.3628489197 -11.2568932009 -10.8451128142 2.5038110022 -11.9195006437 -11.2227951668 3.1950311245 -11.7913265788 -10.5563979505 1.6723491406 -10.6158707857 -11.6022403593 2.2277832958 -5.9954502661 -6.5794807228 3.1270198757 -5.0776560058 -7.4188831639 2.9416189240 -6.1854346921 -6.0342891353 4.2438403403 218 CHARMM atoms for CHARMM22 with ACE capgroup Maximum and minimum probabilities for twisting are 0.4000 0.2000 Container radius= 5.3262199357 Sloppy quench tolerance for RMS gradient 0.0010000000 In run 1 temperature fixed at 0.5900 Step size and angular threshold will be adjusted for acceptance ratio 0.3000 initial values= 20.0000 0.0000 Configuration will be reset to quench geometry Sampling using Boltzmann weights Nocedal LBFGS minimization Number of updates before reset in LBFGS= 100 Maximum step size= 0.4000000000 Guess for initial diagonal elements in LBFGS= 0.1000 Final quench tolerance for RMS gradient 0.0001000000 Energy difference criterion for minima= 0.1000000000 Maximum number of iterations: sloppy quenches 3000 final quenches 3000 Run 1: 10 steps with temperature scaled by 0.10000000E+01 Maximum allowed energy rise during a minimisation= 0.1000000000E-09 Calculating initial energy Qu 0 E= -305.7941662989 steps= 0 RMS= 0.93476E-04 Markov E= -305.7941663 t= 0.3 Starting MC run of 10 steps Temperature will be multiplied by 1.00000000 at every step Qu 1 E= 4290.0231458547 steps= 2440 RMS= 0.96532E-03 Markov E= -305.7941663 t= 12.2 Qu 2 E= -309.1147578413 steps= 2024 RMS= 0.98915E-03 Markov E= -305.7941663 t= 22.6 Qu 3 E= -309.1147687428 steps= 1868 RMS= 0.94874E-03 Markov E= -309.1147578 t= 32.2 Qu 4 E= -309.1147407733 steps= 1355 RMS= 0.99589E-03 Markov E= -309.1147687 t= 39.3 Qu 5 E= -309.1146044351 steps= 978 RMS= 0.95812E-03 Markov E= -309.1147408 t= 44.4 Qu 6 E= -305.7941245280 steps= 1597 RMS= 0.74684E-03 Markov E= -309.1146044 t= 52.2 Qu 7 E= -304.1545855464 steps= 1549 RMS= 0.91357E-03 Markov E= -309.1146044 t= 60.5 Qu 8 E= -309.1147292804 steps= 1453 RMS= 0.93148E-03 Markov E= -309.1146044 t= 68.1 Qu 9 E= -309.1147330964 steps= 1128 RMS= 0.93770E-03 Markov E= -309.1147293 t= 74.2 Qu 10 E= -309.1147253283 steps= 1118 RMS= 0.92721E-03 Markov E= -309.1147331 t= 80.1 Acceptance ratio for run= 0.00000 Step= 20.00000 Angular step factor= 0.00000 T= 0.59000 Final Quench 1 energy= -309.1148265056 steps= 367 RMS force= 0.0000986 time= 82.09 Final Quench 2 energy= -305.7941662989 steps= 0 RMS force= 0.0000935 time= 82.09 Final Quench 3 energy= -304.1546546367 steps= 588 RMS force= 0.0000937 time= 85.42 Final Quench 4 energy= 4290.0230852688 steps= 543 RMS force= 0.0000999 time= 88.22