X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FDYN_SS%2Fno_ss%2Fsmall.inp;h=2091e89dc65738b57543b7c6e557f938ec47cd6a;hb=ed88e90e20fbf93650d38c8062cd7c5ec7a075ce;hp=085e3ca49b30500dbd33349d88a6f9f9526253c8;hpb=b8973d5f05fdf4a05214dd283a07fd6cae66971d;p=unres.git diff --git a/examples/unres/new/MD/DYN_SS/no_ss/small.inp b/examples/unres/new/MD/DYN_SS/no_ss/small.inp index 085e3ca..2091e89 100644 --- a/examples/unres/new/MD/DYN_SS/no_ss/small.inp +++ b/examples/unres/new/MD/DYN_SS/no_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 &