dyn ss examples

[unres.git] / examples / unres / new / MD / DYN_SS / dyn_ss_from_pdb / small.inp

diff --git a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.inp b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.inp
index 3ec8c7c..fa6b595 100644 (file)
--- a/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.inp
+++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.inp
@@ -1,11 +1,13 @@
 small
-SEED=-1111333 MD ONE_LETTER pdbstart 
-nstep=20000  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 
-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         &
-CUTOFF=7.00000 WCORR4=0.00000 DYN_SS 
+SEED=-1111333 MD ONE_LETTER pdbstart UNRES_PDB 
+nstep=50000  dt=0.1 ntwe=1000  ntwx=300   lang=0 tbf tau_bath=1.0 t_bath=300   &
+reset_moment=1000 reset_vel=0 damax=5.0 eq_time=1000 MDPDB  PRINT_COMPON rest  &
+
+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    &
+WVDWPP=0.11371 WHPB=1.00000                                                    &
+CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0 dyn_ss
 ss.pdb
 2 5 14
 0 5 14