Merge branch 'devel' into feature-ga

[unres.git] / examples / unres / MD / ff_gab / unres.csh

diff --git a/examples/unres/MD/ff_gab/unres.csh b/examples/unres/MD/ff_gab/unres.csh
new file mode 100755 (executable)
index 0000000..82b2f43
--- /dev/null
+++ b/examples/unres/MD/ff_gab/unres.csh
@@ -0,0 +1,31 @@
+#!/bin/csh -f
+# Script to run the program unresCSA on linux with MPICH/PBS (parallel version).
+#
+
+setenv OUT1FILE YES
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1L2Y_minim
+
+set DD = /users/adam/UNRES/PARAM
+setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_single_GAB.exe
+#---------------------------------
+setenv BONDPAR $DD/bond.parm 
+setenv THETPAR $DD/thetaml.5parm
+setenv ROTPAR $DD/scgauss.parm
+setenv TORPAR $DD/torsion_631Gdp.parm
+setenv TORDPAR $DD/torsion_double_631Gdp.parm
+setenv ELEPAR $DD/electr_631Gdp.parm
+setenv SIDEPAR ${DD}/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
+#setenv SIDEPAR ${DD}/scinter_LJ.parm
+setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCPPAR $DD/scp.parm
+setenv SCCORPAR $DD/rotcorr_AM1.parm
+
+# Pattern database
+setenv PATTERN $DD/patterns.cart
+#--------------------------------------------
+
+$UNRES_BIN $*
+