Merge branch 'prerelease-3.2.1'

[unres.git] / ctest / 1L2Y_L.inp

diff --git a/ctest/1L2Y_L.inp b/ctest/1L2Y_L.inp
new file mode 100644 (file)
index 0000000..cc1c271
--- /dev/null
+++ b/ctest/1L2Y_L.inp
@@ -0,0 +1,15 @@
+1L2Y with Langevin thermostat in ff_1l2y MD simulation
+SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA
+nstep=200000 ntwe=10  ntwx=10000 dt=0.20 damax=10.0 lang=1                     &
+t_bath=300 reset_vel=0 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=1.34316 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=0.25                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+22
+ D   ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+ SER D  
+ 0
+ 0