X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=ctest%2F1L2Y_NH.inp;fp=ctest%2F1L2Y_NH.inp;h=445363f82cde14e35d8d3187aa8b26882bdaa0af;hp=0000000000000000000000000000000000000000;hb=9453fc761eb545fcb727824c94d012dbf3931951;hpb=6f521277aa2a382d409f5189957283b0998b0d07

diff --git a/ctest/1L2Y_NH.inp b/ctest/1L2Y_NH.inp
new file mode 100644
index 0000000..445363f
--- /dev/null
+++ b/ctest/1L2Y_NH.inp
@@ -0,0 +1,15 @@
+1L2Y with Nose-Hoover thermostat in ff_1l2y
+SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA
+nstep=200000 ntwe=10 ntwx=10000 dt=0.10 damax=10.0 lang=0                      &
+t_bath=300 reset_vel=0 NOSEHOOVER96   Q_NP=1.0
+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