X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FNose_Hoover%2Fff_1l2y%2F1L2Y_MD.inp;fp=examples%2Funres%2FMD%2FNose_Hoover%2Fff_1l2y%2F1L2Y_MD.inp;h=8ca7bf157529d1ed19b94785219a643a98323855;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30

diff --git a/examples/unres/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.inp b/examples/unres/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.inp
new file mode 100644
index 0000000..8ca7bf1
--- /dev/null
+++ b/examples/unres/MD/Nose_Hoover/ff_1l2y/1L2Y_MD.inp
@@ -0,0 +1,16 @@
+1L2Y with Nose-Hoover thermostat in ff_1l2y
+SEED=-3059743 PDBREF MD EXTCONF RESCALE_MODE=2 RESPA
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.10 damax=10.0 lang=0 XIRESP           &
+t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=512 NOSEHOOVER96  &
+Q_NP=1.0
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+WSCLOC=0.10554 WTOR=1.84316 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