X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FDYN_SS%2Fss%2Fsmall.inp;h=b9c638539b6ac2af0f3244662260091571e91ab9;hb=b09212e2812655f95553a0f781fe148994a2091c;hp=0265757d7943e1252b88fe5210ba75f69699b5f4;hpb=d9cec92383153b0134157610d07c29dd0394fbc8;p=unres.git diff --git a/examples/unres/new/MD/DYN_SS/ss/small.inp b/examples/unres/new/MD/DYN_SS/ss/small.inp index 0265757..b9c6385 100644 --- a/examples/unres/new/MD/DYN_SS/ss/small.inp +++ b/examples/unres/new/MD/DYN_SS/ss/small.inp @@ -1,7 +1,7 @@ small SEED=-1111333 MD ONE_LETTER nstep=50000 dt=0.1 ntwe=1000 ntwx=300 lang=0 tbf tau_bath=1.0 t_bath=400 & -reset_moment=1000 reset_vel=0 damax=5.0 eq_time=1000 MDPDB +reset_moment=1000 reset_vel=0 damax=5.0 eq_time=1000 MDPDB PRINT_COMPON WSC=1.00000 WSCP=2.79405 WELEC=0.14581 WANG=1.95684 WSCLOC=0.17010 & WTOR=2.04698 WTORD=1.69624 WCORRH=1.84615 WCORR5=0.02730 WCORR6=0.00741 & WEL_LOC=1.21837 WTURN3=2.91386 WTURN4=0.73178 WTURN6=0.02391 WBOND=1.0 &