1L2Y microcanonical simulation with A-MTS algorithm in ff_gab
-SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2
-nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 tbf &
-tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64
+SEED=-3059743 PDBSTART PDBREF MD RESCALE_MODE=2
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 &
+t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=1024
WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
WVDWPP=0.11371 WHPB=1.00000 &
CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0
../../../1L2Y.pdb
-22
- D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
- SER D
0
0