X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD.inp;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_1l2y%2F1L2Y_MREMD.inp;h=f0d6b35f762c481ab78eab279c78573a28095e7b;hb=a006e7a005da9177ff9a9eab77e5b15cfcfb9fda;hp=efd10843bdce88b62aa98e48db1ba53311184593;hpb=ed61b513686e36bded0e03e1e6e66d7d21d4981f;p=unres.git diff --git a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD.inp b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD.inp index efd1084..f0d6b35 100644 --- a/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD.inp +++ b/examples/unres/new/MREMD/ff_1l2y/1L2Y_MREMD.inp @@ -4,7 +4,7 @@ nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf & tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64 nrep=16 nstex=100000 tlist mlist traj1file rest1file sync nsyn=100000 250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400 - 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 + 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 & WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &