Merge branch 'prerelease-3.2.1'

[unres.git] / ctest / 1L2Y_remd.inp

diff --git a/ctest/1L2Y_remd.inp b/ctest/1L2Y_remd.inp
new file mode 100644 (file)
index 0000000..1cc6634
--- /dev/null
+++ b/ctest/1L2Y_remd.inp
@@ -0,0 +1,17 @@
+1L2Y small remd test
+SEED=-6086648 RE pdbref refstr ONE_LETTER  rescale_mode=2 out1file extconf
+nstep=200000 ntwe=100  ntwx=1000 lang=0 tbf t_bath=300 tau_bath=1.0            &
+dt=0.10 reset_moment=1000 reset_vel=1000 damax=4.0 restart
+nrep=8 nstex=1000 tlist mlist traj1file rest1file sync nsyn=1000 
+ 240 260 280 300 320 340 360 390 
+   1   1   1   1   1   1   1   1 
+WSC=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
+XNLYIQWLKDGGPSSGRPPPSX
+0
+0