restructured examples

[unres.git] / examples / unres / ENERGY / unres_4P.csh

diff --git a/examples/unres/ENERGY/unres_4P.csh b/examples/unres/ENERGY/unres_4P.csh
new file mode 100755 (executable)
index 0000000..17d9421
--- /dev/null
+++ b/examples/unres/ENERGY/unres_4P.csh
@@ -0,0 +1,27 @@
+#!/bin/csh -f
+# Script to run the program unresCSA on linux with MPICH/PBS (parallel version).
+#
+
+setenv POT GB
+setenv PREFIX 4P5_iter33_3_i3
+
+set DD = /users/bartek/UNRESPACK/unres/PARAM
+set BIN = /users/bartek/UNRESPACK/unres/bin/unres/CSA/unres_csa_ifort_mpich-1.2.7p1.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.4P5_iter33_3r
+setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCCORPAR $DD/rotcorr_AM1.parm
+setenv SCPPAR $DD/scp.parm
+
+# Pattern database
+setenv PATTERN $DD/patterns.cart
+#--------------------------------------------
+
+$BIN -p4wd `pwd`
+