X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2Fmicrocanonical%2FVTS%2Fff_gab%2F1L2Y_micro.inp;fp=examples%2Funres%2Fnew%2Fmicrocanonical%2FVTS%2Fff_gab%2F1L2Y_micro.inp;h=f62cd5565b157b8d8ed8fdaf67fbbcf2ec605ec6;hb=59ccb87ee3cf984f400f362969613623be319541;hp=cea826771304c93574d1c460dbe510fca454ecd2;hpb=7f0d0e5fd989a56e8e969b0ead7aef311b290f51;p=unres.git diff --git a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp index cea8267..f62cd55 100644 --- a/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp +++ b/examples/unres/new/microcanonical/VTS/ff_gab/1L2Y_micro.inp @@ -1,7 +1,7 @@ 1L2Y microcanonical simulation with VTS 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 +nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 & +tau_bath=1.0 t_bath=300 reset_vel=0 respa ntime_split=1 maxtime_split=128 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 &