X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2FMD_FG2%2FBerendsen%2Fff_1l2y%2FstartF90.mat;fp=examples%2FMD_FG2%2FBerendsen%2Fff_1l2y%2FstartF90.mat;h=625dac996005162c71d621a857fed17f7cb4e8d0;hb=299e2c41124d3fa8adba7244716515a2cc160ed1;hp=0000000000000000000000000000000000000000;hpb=65b670d78bae7c2df18f3465fdad7b4f13490e33;p=unres4.git

diff --git a/examples/MD_FG2/Berendsen/ff_1l2y/startF90.mat b/examples/MD_FG2/Berendsen/ff_1l2y/startF90.mat
new file mode 100755
index 0000000..625dac9
--- /dev/null
+++ b/examples/MD_FG2/Berendsen/ff_1l2y/startF90.mat
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+#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