Merge branch 'prerelease-3.2.1'

[unres.git] / ctest / 1DKZcut-lang.inp

diff --git a/ctest/1DKZcut-lang.inp b/ctest/1DKZcut-lang.inp
new file mode 100644 (file)
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--- /dev/null
+++ b/ctest/1DKZcut-lang.inp
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+1DKZ 1st domain with substrate Langevin dynamics
+SEED=-3059743 MD PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 unres_pdb
+nstep=20000  ntwx=1000 ntwe=1 dt=0.2 lang=1 t_bath=300 respa
+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
+./1dkz_cut_unres.pdb
+0
+0