X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2F1l2y_micro.inp;h=c0c545cd2d60292db46cdf001a5fb763e991cdec;hb=dd278a04b418a0d8afd009d03dada9d5096c01db;hp=2c9162b7acba89915aa91b6ee80d398f23a7b0e5;hpb=ffb060c42bc9686cd2ab189e5f1c8fc4f5da25aa;p=unres.git diff --git a/ctest/1l2y_micro.inp b/ctest/1l2y_micro.inp index 2c9162b..c0c545c 100644 --- a/ctest/1l2y_micro.inp +++ b/ctest/1l2y_micro.inp @@ -3,9 +3,9 @@ SEED=-3059743 PDBREF MD RESCALE_MODE=2 nstep=100000 ntwe=1000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 & t_bath=300 reset_vel=0 PRINT_COMPON WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & -WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & +WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 & -WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 & +WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 & CUTOFF=7.00000 WCORR4=0.00000 1L2Y.pdb 22 @@ -13,15 +13,15 @@ CUTOFF=7.00000 WCORR4=0.00000 SER D 0 0 - 118.4740 91.7823 90.3404 89.3388 90.2688 90.5528 90.2608 91.8517 - 91.2516 112.6457 114.2855 93.3110 94.0115 113.7225 94.1935 122.6596 - 117.6789 115.7586 93.9337 117.7525 - -102.4154 63.8918 53.6672 44.5801 45.7047 51.3142 45.4942 65.8300 - -69.7204 -63.5184 -78.1774 56.7999 138.6359 -83.5800 61.1299 -80.0117 - -107.6271 -138.3675 46.2456 - 111.0437 140.0186 119.7331 146.2523 117.2478 139.8052 138.2821 132.6488 - 141.1706 180.0000 180.0000 128.9951 136.7308 122.7588 180.0000 87.7280 - 116.1119 141.5865 95.8012 143.6198 - -86.0387 -46.9729 113.9184 -93.8597 -118.2335 49.5995 -148.0897 -135.5996 - -121.1027 180.0000 180.0000 -152.5007 -154.1805 -145.3740 180.0000 -103.5827 - -122.4221 -157.5917 -96.8194 -130.8054 + 123.3156 86.6740 84.7116 86.7723 88.3113 88.7783 87.9593 91.8650 + 85.6691 96.8119 120.2171 94.5567 89.7129 90.0127 87.8886 139.9802 + 115.3568 105.7843 110.2352 142.9354 + -81.2685 64.8566 59.2424 47.3521 48.5272 53.2835 44.9630 77.3277 + -75.8230 -54.9973 -61.4804 60.8916 144.3285 -69.8206 63.7254 -74.1345 + -109.8218 -138.6153 60.9332 + 94.7900 118.7380 156.8878 142.9433 120.6781 155.4634 142.9074 127.2232 + 140.8296 0.0000 0.0000 117.8482 136.4043 128.3119 0.0000 105.0494 + 112.4179 114.3846 93.1584 154.6625 + -84.6887 -57.0623 80.4447 -89.8194 -133.2169 45.2658 -157.8500 -142.4471 + -141.1460 180.0000 180.0000 -131.6010 -105.7006 -120.1868 180.0000 -109.0446 + -121.4661 -122.3572 -101.8309 -130.6995