#!/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 $*

