UNRES-Dock example

[unres.git] / examples / UNRES-Dock / unres_example.inp

diff --git a/examples/UNRES-Dock/unres_example.inp b/examples/UNRES-Dock/unres_example.inp
new file mode 100644 (file)
index 0000000..a33947d
--- /dev/null
+++ b/examples/UNRES-Dock/unres_example.inp
@@ -0,0 +1,44 @@
+Multi MREMD
+SEED=-3059743 RE rescale_mode=2            PDBSTART timlim=4100.0              &
+CONSTR_HOMOL=24 pdbref refstr BOXX=boxxx BOXY=boxxx BOXZ=boxxx
+nstep=500000    dt=0.2 ntwe=2500  ntwx=2500  lang=0 tbf tau_bath=1 t_bath=300  &
+damax=20.0 EDRIFTMAX=20.0 reset_moment=5000  reset_vel=5000                    &
+preminim cart
+maxfun=100
+nrep=12 nstex=2500 tlist mlist traj1file rest1file sync nsyn=2500
+280 288 296 304 312 320 328 336 342 350 360 370
+  2   2   2   2   2   2   2   2   2   2   2   2
+WSC=0.82686 WSCP=0.96947 WELEC=0.79373 WBOND=1.00000 WANG=0.46542              &
+WSCLOC=0.07969 WTOR=0.81684 WTORD=0.67806 WCORRH=0.00000 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.71100 WTURN3=2.30298 WTURN4=0.86517 WTURN6=0.00000    &
+WSCCOR=0.14577 WVDWPP=0.17781 WHPB=1.00000 WSCP14=0.00000                      &
+CUTOFF=7.00000 WCORR4=0.00000
+./reference.pdb
+0
+0
+HOMOL_DIST=0.10   HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0  &
+READ2SIGMA START_FROM_MODELS
+./model01.pdb
+./model02.pdb
+./model03.pdb
+./model04.pdb
+./model05.pdb
+./model06.pdb
+./model07.pdb
+./model08.pdb
+./model09.pdb
+./model10.pdb
+./model11.pdb
+./model12.pdb
+./model13.pdb
+./model14.pdb
+./model15.pdb
+./model16.pdb
+./model17.pdb
+./model18.pdb
+./model19.pdb
+./model20.pdb
+./model21.pdb
+./model22.pdb
+./model23.pdb
+./model24.pdb
\ No newline at end of file