1 1L2Y with Nose-Hoover thermostat in ff_gab Replica Exchange MD simulation
2 SEED=-3059743 PDBREF RE EXTCONF RESCALE_MODE=2
3 nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 XIRESP &
4 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 NOSEHOOVER96 &
6 nrep=16 nstex=100000 tlist mlist traj1file rest1file sync nsyn=100000
7 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400
8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
9 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
10 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
11 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
12 WVDWPP=0.11371 WHPB=1.00000 &
13 CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0
16 D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO