2 # Script to run the program zscorezi_MPI on linux with MPICH (parallel version).
5 echo "This job is running on host `hostname` "
7 set DD = /users/kdm/lightnir/PARAM
8 set BIN = /users/kdm/adaml/UNRES/bin
14 setenv SCRATCHDIR /tmp/`whoami`
16 if ( ! -d $SCRATCHDIR ) then
28 # Is the specified potential in the list of valid force fields?
30 if (($POT != "LJ") && ($POT != "LJK") && ($POT != "BP") && ($POT != "GB") \
31 && ($POT != "GBV") ) then
32 echo "Unknown potential type $POT"
36 # 5/17/97 parameter file assignment was changed from link to SETENV statements
38 setenv BONDPAR $DD/bond_AM1.parm
39 setenv THETPAR $DD/theta_abinitio.parm
40 setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm
41 #setenv BONDPAR $DD/bond.parm
42 #setenv THETPAR $DD/thetaml.5parm
43 #setenv ROTPAR $DD/scgauss.parm
44 setenv TORPAR $DD/torsion_631Gdp.parm
45 setenv TORDPAR $DD/torsion_double_631Gdp.parm
46 setenv ELEPAR $DD/electr_631Gdp.parm
47 setenv SIDEPAR $DD/scinter_${POT}.parm
48 setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
49 setenv SCPPAR $DD/scp.parm
50 setenv SCCORPAR $DD/rotcorr_AM1.parm
52 # Set parallel environment, depending on job type (interactive or batch).
56 # Choose the sidechain contact function
59 if (${CONTFUNC} == "GB") then
60 setenv SIDEP ${DD}/contact.3.parm
61 else if (${CONTFUNC} == "SCDIST") then
62 setenv SIDEP ${DD}/cend.3.45.parm
63 else if (${CONTFUNC} == "CEN") then
64 setenv SIDEP ${DD}/cen.parm
65 else if (${CONTFUNC} == "ODC") then
66 setenv SIDEP ${DD}/odc.parm
67 else if (${CONTFUNC} != "SIG") then
68 echo "Unknown sidechain contact function ${CONTFUNC}"
73 $BIN/zscorezMD_sccor-T-sig-split $*