1 1L2Y microcanonical simulation with VTS algorithm in ff_1l2y
2 SEED=-3059743 PDBREF MD RESCALE_MODE=2
3 nstep=100000 ntwe=1000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
4 t_bath=300 reset_vel=0 PRINT_COMPON
5 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
6 WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
7 WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
8 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
9 CUTOFF=7.00000 WCORR4=0.00000
12 D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
16 123.3156 86.6740 84.7116 86.7723 88.3113 88.7783 87.9593 91.8650
17 85.6691 96.8119 120.2171 94.5567 89.7129 90.0127 87.8886 139.9802
18 115.3568 105.7843 110.2352 142.9354
19 -81.2685 64.8566 59.2424 47.3521 48.5272 53.2835 44.9630 77.3277
20 -75.8230 -54.9973 -61.4804 60.8916 144.3285 -69.8206 63.7254 -74.1345
21 -109.8218 -138.6153 60.9332
22 94.7900 118.7380 156.8878 142.9433 120.6781 155.4634 142.9074 127.2232
23 140.8296 0.0000 0.0000 117.8482 136.4043 128.3119 0.0000 105.0494
24 112.4179 114.3846 93.1584 154.6625
25 -84.6887 -57.0623 80.4447 -89.8194 -133.2169 45.2658 -157.8500 -142.4471
26 -141.1460 180.0000 180.0000 -131.6010 -105.7006 -120.1868 180.0000 -109.0446
27 -121.4661 -122.3572 -101.8309 -130.6995