unres_package_Oct_2016 from emilial

[unres4.git] / examples / MD_FG2 / Berendsen / ff_1l2y / startF90.mat

diff --git a/examples/MD_FG2/Berendsen/ff_1l2y/startF90.mat b/examples/MD_FG2/Berendsen/ff_1l2y/startF90.mat
new file mode 100755 (executable)
index 0000000..625dac9
--- /dev/null
+++ b/examples/MD_FG2/Berendsen/ff_1l2y/startF90.mat
@@ -0,0 +1,43 @@
+#PBS -N test_MD
+#PBS -q nowy
+#PBS -l nodes=2:ppn=4
+#PBS -l walltime=8:00:00
+
+setenv FGPROCS 2
+setenv POT GB
+#ssetenv PREFIX min_UNRES
+#setenv PREFIX 1L2Y_min-rand-oneletter
+#setenv PREFIX 1L2Y_min-rand
+#setenv PREFIX 1L2Y_min-fulloutput
+#setenv PREFIX 1L2Y_checkgrad0
+#setenv PREFIX 1L2Y_ene
+setenv PREFIX 1L2Y_MD
+setenv OUT1FILE YES
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users2/emilial/unres_package_Oct_2016/bin/unres_E0LL2Y_F90_EL.exe
+#----------------------------------------------------------------------
+setenv DD /users/emilial/unres_devel/unres_MD-M/PARAM
+#setenv DD /users/aks255/newUNRES/unres/PARAM
+setenv BONDPAR $DD/bond_AM1_ext.parm
+setenv THETPARPDB $DD/thetaml_ext.5parm
+setenv THETPAR $DD/pot_theta_G631_DIL_ext.parm
+setenv ROTPARPDB $DD/scgauss_ext.parm
+setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm
+setenv TORPAR $DD/pot_tor_G631_DIL_ext.parm
+setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm
+setenv ELEPAR $DD/electr_631Gdp_ext.parm
+setenv SIDEPAR $DD/scinter_${POT}_ext.parm
+#setenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+setenv FOURIER $DD/fourier_opt_ext.parm.1igd_hc_iter3_3
+#setenv FOURIER fourier_opt.parm.1e0l_1enh_PAR5-Sq2-14-ufree_q14sig_shan1e9-a03
+#setenv SCCORPAR /users/pk376/unres-git2/unres/PARAM/sccor_am1_pawel_ext.dat
+setenv SCCORPAR $DD/sccor_am1_pawel_ext.dat
+setenv SCPPAR $DD/scp_ext.parm
+setenv PATTERN $DD/patterns.cart
+#----------------------------------------------------------------------
+
+setenv MPIRUN "/users/software/mpich2-1.4.1p1_intel/bin/mpirun"
+setenv NPROCS `cat $PBS_NODEFILE | wc -l`
+
+cd $PBS_O_WORKDIR
+$MPIRUN -machinefile $PBS_NODEFILE -np $NPROCS $UNRES_BIN