X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2F1l2y_micro.inp;h=e9f27c8461ebcfd1889489f74e6fd414a24a0bc7;hb=86404de591165cb3b0570889f76e3c0b65cf172a;hp=c0c545cd2d60292db46cdf001a5fb763e991cdec;hpb=65dcc701f31079ceecc8ed807c88bdfa8549033b;p=unres.git diff --git a/ctest/1l2y_micro.inp b/ctest/1l2y_micro.inp index c0c545c..e9f27c8 100644 --- a/ctest/1l2y_micro.inp +++ b/ctest/1l2y_micro.inp @@ -1,6 +1,6 @@ 1L2Y microcanonical simulation with VTS algorithm in ff_1l2y SEED=-3059743 PDBREF MD RESCALE_MODE=2 -nstep=100000 ntwe=1000 ntwx=10000 dt=0.01 damax=20.0 dvmax=20.0 lang=0 & +nstep=100000 ntwe=1000 ntwx=10000 dt=0.008 damax=20.0 dvmax=20.0 lang=0 & t_bath=300 reset_vel=0 PRINT_COMPON WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 & WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &