3 # Script to run the program zscorezi_MPI on linux with MPICH (parallel version).
5 if ("$3" != "-p4amslave") then
9 echo "This job is running on host `hostname` "
11 echo "You must supply potential type and input/output filename prefix."
15 set DD = /users/adam/UNRES/PARAM
16 set BIN = /users/adam/ZSCOREZ/bin
20 setenv SCRATCHDIR /tmp
22 setenv PREFIX 2hep_wham_last
25 # Is the specified potential in the list of valid force fields?
27 if (($POT != "LJ") && ($POT != "LJK") && ($POT != "BP") && ($POT != "GB") \
28 && ($POT != "GBV") ) then
29 echo "Unknown potential type $POT"
33 # Check for the existence of the input file
35 #if (!(-e $2.inp)) then
36 # echo "Error: The input file $2.inp does not exist."
40 # 5/17/97 parameter file assignment was changed from link to SETENV statements
42 setenv BONDPAR $DD/bond.parm
43 setenv THETPAR $DD/thetaml.5parm
44 setenv ROTPAR $DD/scgauss.parm
45 setenv TORPAR $DD/torsion_631Gdp.parm
46 setenv TORDPAR $DD/torsion_double_631Gdp.parm
47 setenv ELEPAR $DD/electr_631Gdp.parm
48 setenv SIDEPAR ${DD}/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
49 setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
50 setenv SCPPAR $DD/scp.parm
51 setenv SCCORPAR $DD/rotcorr_AM1.parm
52 # Define contact function for classification
54 if (${CONTFUNC} == "GB") then
55 setenv SIDEP ${DD}/contact.3.parm
56 else if (${CONTFUNC} == "SCDIST") then
57 setenv SIDEP ${DD}/cend.3.45.parm
58 else if (${CONTFUNC} == "CEN") then
59 setenv SIDEP ${DD}/cen.parm
60 else if (${CONTFUNC} == "ODC") then
61 setenv SIDEP ${DD}/odc.parm
62 else if (${CONTFUNC} != "SIG") then
63 echo "Unknown sidechain contact function ${CONTFUNC}"
67 # Set parallel environment, depending on job type (interactive or batch).
72 $BIN/wham_multparm-T-sccor-oldparm-small $*
73 #$BIN/wham_multparm-OPTERON-T-sccor-oldparm $*
74 #$BIN/wham_multparm-T-sccor-contmap-oldparm $*