dynamic disulfides are working again in md

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

diff --git a/examples/unres/new/MD/DYN_SS/ss/test/small.inp b/examples/unres/new/MD/DYN_SS/ss/test/small.inp
new file mode 100644 (file)
index 0000000..84a5fc1
--- /dev/null
+++ b/examples/unres/new/MD/DYN_SS/ss/test/small.inp
@@ -0,0 +1,14 @@
+small
+SEED=-1111333 MD ONE_LETTER pdbstart UNRES_PDB 
+nstep=500    dt=0.1 ntwe=1     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 
+ss.pdb
+2 5 14
+1 5 14
+ 0