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=1.84316 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=0.0 &
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
16 118.4740 91.7823 90.3404 89.3388 90.2688 90.5528 90.2608 91.8517
17 91.2516 112.6457 114.2855 93.3110 94.0115 113.7225 94.1935 122.6596
18 117.6789 115.7586 93.9337 117.7525
19 -102.4154 63.8918 53.6672 44.5801 45.7047 51.3142 45.4942 65.8300
20 -69.7204 -63.5184 -78.1774 56.7999 138.6359 -83.5800 61.1299 -80.0117
21 -107.6271 -138.3675 46.2456
22 111.0437 140.0186 119.7331 146.2523 117.2478 139.8052 138.2821 132.6488
23 141.1706 180.0000 180.0000 128.9951 136.7308 122.7588 180.0000 87.7280
24 116.1119 141.5865 95.8012 143.6198
25 -86.0387 -46.9729 113.9184 -93.8597 -118.2335 49.5995 -148.0897 -135.5996
26 -121.1027 180.0000 180.0000 -152.5007 -154.1805 -145.3740 180.0000 -103.5827
27 -122.4221 -157.5917 -96.8194 -130.8054