Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / MD / with_constrains / Berendsen / ff_1l2y / 1L2Y_MD.inp

diff --git a/examples/unres/MD/with_constrains/Berendsen/ff_1l2y/1L2Y_MD.inp b/examples/unres/MD/with_constrains/Berendsen/ff_1l2y/1L2Y_MD.inp
new file mode 100644 (file)
index 0000000..14b7ac9
--- /dev/null
+++ b/examples/unres/MD/with_constrains/Berendsen/ff_1l2y/1L2Y_MD.inp
@@ -0,0 +1,13 @@
+1L2Y simulation with constrains in ff_1l2y MD simulation
+SEED=-3059743 PDBREF MD PDBSTART RESCALE_MODE=2 CONSTR_DIST=3
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf              &
+tau_bath=1.0 t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0                                         &
+CUTOFF=7.00000 WCORR4=0.00000
+../../../../1L2Y.pdb
+ 0
+ 0
+NFRAG=1 IFRAG=2 10 WFRAG=0.05