X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD.inp;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD.inp;h=a527e2f919811b93d0df60e4015ebbf2439e7032;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=08aac0126f293d1d8713eea33254c1e320117d0b;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.inp b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.inp index 08aac01..a527e2f 100644 --- a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.inp +++ b/examples/unres/new/MREMD/ff_gab/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=1.35279 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 &