Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / examples / unres / MREMD / ff_1l2y / 1L2Y_MREMD.inp

diff --git a/examples/unres/MREMD/ff_1l2y/1L2Y_MREMD.inp b/examples/unres/MREMD/ff_1l2y/1L2Y_MREMD.inp
new file mode 100644 (file)
index 0000000..f0d6b35
--- /dev/null
+++ b/examples/unres/MREMD/ff_1l2y/1L2Y_MREMD.inp
@@ -0,0 +1,18 @@
+1L2Y MREMD simulation with Berendsen thermostat and A-MTS algorithm in ff_1l2y
+SEED=-3059743 PDBREF RE EXTCONF RESCALE_MODE=2 RESPA
+nstep=1000000 ntwe=10000 ntwx=10000 dt=0.20 damax=10.0 lang=0 tbf              &
+tau_bath=1.0 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
+    2    2    2    2    2    2    2    2    2    2    2    2    2    2    2    2  
+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