1 1L2Y MREMD simulation with Berendsen thermostat and A-MTS algorithm in ff_1l2y
2 SEED=-3059743 PDBREF RE RESCALE_MODE=2 BOXX=350 BOXY=350 BOXZ=350 &
3 TIMLIM=1400 DISTCHAINMAX=100.0 PDBSTART SCELEMODE=0 tormode=2
4 nstep=10000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf &
5 tau_bath=1.0 t_bath=300 reset_vel=10000 restart
6 nrep=10 nstex=10000 tlist mlist traj1file rest1file sync nsyn=10000 restart
7 250 270 290 300 310 330 350 370 390 410
9 WSC=0.5000E+00 WSCP=0.12042E+01 WELEC=0.87690E+00 WBOND=0.10000E+01 &
10 WANG=0.19773E+01 WSCLOC=0.63657E-01 WTOR=0.14154E+01 WTORD=0.00000E+00 &
11 WCORRH=0.00000E+00 WCORR5=0.00000E+00 WCORR6=0.00000E+00 WEL_LOC=0.36638E-01 &
12 WTURN3=0.14511E+01 WTURN4=0.00000E+00 WTURN6=0.00000E+00 WSCCOR=0.00000E+00 &
13 WVDWPP=0.33393E+00 WHPB=0.10000E+01 WSCP14=0.00000E+00 &
14 CUTOFF=7.00000 WCORR4=0.00000