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6/11/2012 Update of the CSA version
[unres.git]
/
examples
/
unres
/
CSA
/
CASP3
/
ENERGY
/
unres_casp3.csh
diff --git
a/examples/unres/CSA/CASP3/ENERGY/unres_casp3.csh
b/examples/unres/CSA/CASP3/ENERGY/unres_casp3.csh
index
96e24d3
..
e414f04
100755
(executable)
--- a/
examples/unres/CSA/CASP3/ENERGY/unres_casp3.csh
+++ b/
examples/unres/CSA/CASP3/ENERGY/unres_casp3.csh
@@
-5,9
+5,10
@@
setenv POT LJ
setenv PREFIX protA
setenv POT LJ
setenv PREFIX protA
-set DD = ../../PARAM
-set BIN = $HOME/UNRES/NEW/bin/unres_ifc6_cryst_tor.exe
+set DD = ../../../../../PARAM
+set BIN = ../../../../../bin/unres/CSA/unres_csa-CASP3_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_cryst.parm
setenv THETPAR $DD/thetaml.5parm
setenv ROTPAR $DD/scgauss.parm
setenv TORPAR $DD/torsion_cryst.parm
@@
-16,10
+17,12
@@
setenv ELEPAR $DD/electr.parm
setenv SIDEPAR $DD/scinter_$POT.parm
setenv FOURIER $DD/fourier_GAP.parm
setenv SCPPAR $DD/scp.parm
setenv SIDEPAR $DD/scinter_$POT.parm
setenv FOURIER $DD/fourier_GAP.parm
setenv SCPPAR $DD/scp.parm
+setenv FOURIER $DD/fourier_GAP.parm
+setenv SCCORPAR $DD/rotcorr_AM1.parm
# Pattern database
setenv PATTERN $DD/patterns.cart
#--------------------------------------------
# Pattern database
setenv PATTERN $DD/patterns.cart
#--------------------------------------------
-$BIN -p4wd `pwd`
+$BIN $*