X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD.inp.orig;fp=examples%2Funres%2Fnew%2FMREMD%2Fff_gab%2F1L2Y_MREMD.inp.orig;h=d667dde3d1e271b1699d3033f4377db45daaa36c;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.inp.orig b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.inp.orig
new file mode 100644
index 0000000..d667dde
--- /dev/null
+++ b/examples/unres/new/MREMD/ff_gab/1L2Y_MREMD.inp.orig
@@ -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 constr_dist
+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
+    4    4    4    4    4    4    4    4    4    4    4    4    4    4    4    4  
+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