X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2F1L2Y_L.inp;fp=ctest%2F1L2Y_L.inp;h=93f634f4b47cbdc93136d7a244a266688de10aec;hb=2b22ae3a12caba7d69016abb77858ebf02f8a6a6;hp=0000000000000000000000000000000000000000;hpb=cd5e81be57e10b77ed63e3b0983945bd93b88393;p=unres.git

diff --git a/ctest/1L2Y_L.inp b/ctest/1L2Y_L.inp
new file mode 100644
index 0000000..93f634f
--- /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=1.84316 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=0.0                                         &
+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