X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2F1L2Y_remd.inp;fp=ctest%2F1L2Y_remd.inp;h=35d6493163b328a572f32a122e41686075e48651;hb=782e7a6f4817c4413f6c1bb34aed24c42305e91c;hp=0000000000000000000000000000000000000000;hpb=b32927cd966b7f46b7d65a4f6f220e3ff9894140;p=unres.git

diff --git a/ctest/1L2Y_remd.inp b/ctest/1L2Y_remd.inp
new file mode 100644
index 0000000..35d6493
--- /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=1.84316 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=0.25                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+22
+XNLYIQWLKDGGPSSGRPPPSX
+0
+0