Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / MD / microcanonical / DYN_SS / small.inp

diff --git a/examples/unres/MD/microcanonical/DYN_SS/small.inp b/examples/unres/MD/microcanonical/DYN_SS/small.inp
new file mode 100644 (file)
index 0000000..7dec99e
--- /dev/null
+++ b/examples/unres/MD/microcanonical/DYN_SS/small.inp
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+small hth example with ssbond forming and breaking
+SEED=-1111333 MD ONE_LETTER pdbstart UNRES_PDB 
+nstep=100000  dt=0.01 ntwe=100   ntwx=500   lang=0     t_bath=300              &
+reset_moment=0    reset_vel=0 damax=5.0 MDPDB  PRINT_COMPON   
+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
+a.pdb
+2 5 14
+0
+0