Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / REMD / Langevin / ff_gab / 1L2Y_REMD.inp

diff --git a/examples/unres/REMD/Langevin/ff_gab/1L2Y_REMD.inp b/examples/unres/REMD/Langevin/ff_gab/1L2Y_REMD.inp
new file mode 100644 (file)
index 0000000..dd737ac
--- /dev/null
+++ b/examples/unres/REMD/Langevin/ff_gab/1L2Y_REMD.inp
@@ -0,0 +1,18 @@
+1L2Y with Langevin thermostat in ff_gab Replica Exchange MD simulation
+SEED=-3059743 PDBREF RE EXTCONF RESCALE_MODE=2
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=1                  &
+t_bath=300 reset_vel=10000 respa ntime_split=1 maxtime_split=64
+nrep=16 nstex=100000 tlist mlist traj1file rest1file sync nsyn=100000
+  250  260  270  280  290  300  310  320  330  340  350  360  370  380  390  400
+    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1    1  
+WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
+WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
+WVDWPP=0.11371 WHPB=1.00000                                                    &
+CUTOFF=7.00000 WCORR4=0.00000 WSCCOR=0.0
+../../../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