UNRES-Dock example output

[unres.git] / examples / UNRES-Dock / output / start_unres.mat

diff --git a/examples/UNRES-Dock/output/start_unres.mat b/examples/UNRES-Dock/output/start_unres.mat
new file mode 100644 (file)
index 0000000..67e217f
--- /dev/null
+++ b/examples/UNRES-Dock/output/start_unres.mat
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+#PBS -N test
+#PBS -q dell
+#PBS -l nodes=8:ppn=12
+#PBS -l walltime=48:00:00
+
+setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun "
+setenv NPROCS `cat $PBS_NODEFILE | wc -l`
+
+cd $PBS_O_WORKDIR
+
+setenv FGPROCS 4
+setenv POT GB
+setenv PREFIX unres_dock
+setenv OUT1FILE YES
+#--------------------------------------------------------
+setenv UNRES_BIN /users2/vetinari/unres_hom_m/unres/build/bin/unresMD-mult_ifort_MPI_E0LL2Y.exe
+
+setenv LD_LIBRARY_PATH /users/software/mpich2-1.4.1p1_intel/lib:$LD_LIBRARY_PATH
+#-----------------------------------------------------------------------------
+setenv DD /users2/vetinari/unres_hom_m/unres/PARAM
+setenv BONDPAR $DD/bond_AM1_ext_dum.parm
+setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
+setenv THETPARPDB $DD/thetaml_ext.5parm
+setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
+setenv ROTPARPDB $DD/scgauss_ext.parm
+setenv TORPAR $DD/tor_opt_iter1_7p_old-ext.parm
+setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
+setenv ELEPAR $DD/electr_631Gdp_ext.parm
+setenv SIDEPAR ${DD}/sc_GB_opt_iter1_7p_old-ext_lip.parm
+setenv FOURIER $DD/fourier_opt_iter1_7p_old-ext.parm
+setenv SCPPAR $DD/scp_ext.parm
+setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
+setenv LIPTRANPAR $DD/Lip_tran_initial_ext.parm
+setenv PATTERN $DD/patterns.cart
+
+#----------------------------------------------------------------------------
+$MPIRUN -rmk pbs $UNRES_BIN
+