3 # Script to run the program zscorezi_MPI on linux with MPICH (parallel version).
5 if ("$3" != "-p4amslave") then
9 echo "This job is running on host `hostname` "
11 echo "You must supply potential type and input/output filename prefix."
15 set DD = /users/adam/UNRES/PARAM
16 set BIN = /users/adam/ZSCOREZ/bin
18 set BIN = /users/adam/ZSCOREZ/bin
19 setenv INPUT 2hep_300K_clust
20 setenv INTIN 2hep_wham_last
21 setenv OUTPUT 2hep_300K_clust
24 setenv PRINTCOOR PRINT_PDB
26 setenv SCRATCHDIR /tmp
29 # Is the specified potential in the list of valid force fields?
31 if (($POT != "LJ") && ($POT != "LJK") && ($POT != "BP") && ($POT != "GB") \
32 && ($POT != "GBV") ) then
33 echo "Unknown potential type $POT"
37 # Check for the existence of the input file
39 #if (!(-e $2.inp)) then
40 # echo "Error: The input file $2.inp does not exist."
44 # 5/17/97 parameter file assignment was changed from link to SETENV statements
46 setenv BONDPAR $DD/bond.parm
47 setenv THETPAR $DD/thetaml.5parm
48 setenv ROTPAR $DD/scgauss.parm
49 setenv TORPAR $DD/torsion_631Gdp.parm
50 setenv TORDPAR $DD/torsion_double_631Gdp.parm
51 setenv ELEPAR $DD/electr_631Gdp.parm
52 setenv SIDEPAR ${DD}/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
53 setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
54 setenv SCPPAR $DD/scp.parm
55 setenv SCCORPAR $DD/rotcorr_AM1.parm
57 # Define contact function for classification
59 if (${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 ${CONTFUNC}"
72 # Set parallel environment, depending on job type (interactive or batch).
77 #$BIN/unres_clustMD_MPI-new $*
78 $BIN/unres_clustMD_MPI-oldparm $*