X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2FUNRES-Dock%2Foutput%2Funres_dock.inp;h=8adc221e0f68ae55b1e3536fa73742f4e82e941a;hb=86a7a0fff3fb6d1c18791c4d2723ee3173d2cf65;hp=25f4ccf876207955ac1a43ac888018fd3a8b0d82;hpb=018446aca1e32faf80f41e818acbfc61e5d872c9;p=unres.git diff --git a/examples/UNRES-Dock/output/unres_dock.inp b/examples/UNRES-Dock/output/unres_dock.inp index 25f4ccf..8adc221 100644 --- a/examples/UNRES-Dock/output/unres_dock.inp +++ b/examples/UNRES-Dock/output/unres_dock.inp @@ -1,8 +1,8 @@ Multi MREMD SEED=-3059743 RE rescale_mode=2 PDBSTART timlim=4100.0 & CONSTR_HOMOL=24 pdbref refstr BOXX=131.0 BOXY=131.0 BOXZ=131.0 -dt=0.2 ntwe=2500 ntwx=2500 lang=0 tbf tau_bath=1 t_bath=300 damax=20.0 & -EDRIFTMAX=20.0 reset_moment=5000 reset_vel=5000 preminim cart nstep=50000 +dt=0.20 ntwe=2500 ntwx=2500 lang=0 tbf tau_bath=1 t_bath=300 damax=20.0 & +EDRIFTMAX=20.0 reset_moment=5000 reset_vel=5000 preminim cart nstep=500000 maxfun=100 nrep=12 nstex=2500 tlist mlist traj1file rest1file sync nsyn=2500 280 288 296 304 312 320 328 336 342 350 360 370