Merge branch 'prerelease-3.2.1' into czarek

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

diff --git a/examples/unres/MD/with_constrains/Berendsen/ff_gab/unres.csh b/examples/unres/MD/with_constrains/Berendsen/ff_gab/unres.csh
new file mode 100755 (executable)
index 0000000..aab7235
--- /dev/null
+++ b/examples/unres/MD/with_constrains/Berendsen/ff_gab/unres.csh
@@ -0,0 +1,22 @@
+#!/bin/csh -f
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1L2Y_MD
+setenv OUT1FILE YES
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users/pk376/unres-git/unres/build/source/unres/src_MD/unres_ifort_MPICH_GAB.exe
+#-----------------------------------------------------------------------------
+setenv DD /users/pk376/unres-git/unres/PARAM
+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 FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCCORPAR $DD/sccor_pdb_shelly.dat
+setenv SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN $*