Merge branch 'bartek' of mmka.chem.univ.gda.pl:unres into bartek

[unres.git] / examples / unres / CSA / E0LL2Y / CSA / unres.csh

diff --git a/examples/unres/CSA/E0LL2Y/CSA/unres.csh b/examples/unres/CSA/E0LL2Y/CSA/unres.csh
new file mode 100755 (executable)
index 0000000..71a38f7
--- /dev/null
+++ b/examples/unres/CSA/E0LL2Y/CSA/unres.csh
@@ -0,0 +1,27 @@
+#!/bin/csh -f
+
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1l2y_csa
+setenv OUT1FILE NO
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users/bartek/UNRESPACK/unres/bin/unres/CSA/unres_dfa_csa-Yi.exe
+#-----------------------------------------------------------------------------
+setenv DD /users/bartek/UNRESPACK/unres/PARAM 
+setenv BONDPAR $DD/bond_AM1.parm
+setenv THETPAR $DD/theta_abinitio.parm
+setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm
+setenv THETPARPDB $DD/thetaml.5parm
+setenv ROTPARPDB $DD/scgauss.parm
+setenv TORPAR $DD/torsion_631Gdp.parm
+setenv TORDPAR $DD/torsion_double_631Gdp.parm
+setenv ELEPAR $DD/electr_631Gdp.parm
+setenv SIDEPAR $DD/scinter_${POT}.parm
+setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCCORPAR $DD/rotcorr_AM1.parm
+setenv SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+setenv PRINT_PARM NO
+#-----------------------------------------------------------------------------
+
+$UNRES_BIN $*