dynamic ssbond test

[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
new file mode 100644 (file)
index 0000000..3ec8c7c
--- /dev/null
+++ b/examples/unres/new/MD/DYN_SS/dyn_ss_from_pdb/small.inp
@@ -0,0 +1,12 @@
+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 
+ss.pdb
+2 5 14
+0 5 14
+ 0