changed SCCORPAR to shelly potentials in GAB & 12LY ff - UNRESInpGen.py

diff --git a/source/pymol/UNRESInpGen.py b/source/pymol/UNRESInpGen.py
index e1252b5..ca8c516 100755 (executable)
--- a/source/pymol/UNRESInpGen.py
+++ b/source/pymol/UNRESInpGen.py
@@ -924,7 +924,13 @@ class UNRESInpGenerator(Toplevel):
                '''
                        Writes the C-shell script needed to run UNRES calculations
                '''
-               s='#!/bin/csh -f\n#\n# C-shell script generated by UNRESInpGen.py\n#\n'
+               s='#!/bin/csh -f\n#\n# C-shell script generated by UNRESInpGen.py v'+UNRESInpGen_version+' \n#\n'
+       
+               s+='#--------------------------------------------------------------------\n'
+               s+='# Uncomment and set these variables to run MPI versions of UNRES\n'
+               s+='#setenv UNRES_ROOT /path/to/root/directory/of/unrespack\n'
+               s+='#setenv UNRES_BIN /path/to/unres_binary.exe\n'
+               s+='#--------------------------------------------------------------------\n'
                
                # number of processors per energy
                if self.OM1Val.get()=="MD":
@@ -970,7 +976,7 @@ class UNRESInpGenerator(Toplevel):
                elif self.OM2Val.get()=="GAB":
                        s+='setenv BONDPAR $DD/bond.parm\nsetenv THETPAR $DD/thetaml.5parm\nsetenv ROTPAR $DD/scgauss.parm\n'
                        s+='setenv TORPAR $DD/torsion_631Gdp.parm\nsetenv TORDPAR $DD/torsion_double_631Gdp.parm\nsetenv SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k\n'
-                       s+='setenv ELEPAR $DD/electr_631Gdp.parm\nsetenv SCPPAR $DD/scp.parm\nsetenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3\nsetenv SCCORPAR $DD/rotcorr_AM1.parm\n'
+                       s+='setenv ELEPAR $DD/electr_631Gdp.parm\nsetenv SCPPAR $DD/scp.parm\nsetenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3\nsetenv SCCORPAR $DD/sccor_pdb_shelly.dat\n'
                elif self.OM2Val.get()=="E0G":  
                        s+='setenv BONDPAR $DD/bond.parm\nsetenv THETPAR $DD/thetaml.5parm\nsetenv ROTPAR $DD/scgauss.parm\n'
                        s+='setenv TORPAR $DD/torsion_631Gdp.parm\nsetenv TORDPAR $DD/torsion_double_631Gdp.parm\nsetenv SIDEPAR $DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc\n'
@@ -978,7 +984,7 @@ class UNRESInpGenerator(Toplevel):
                elif self.OM2Val.get()=="1L2Y_1LE1":
                        s+='setenv BONDPAR $DD/bond_AM1.parm\nsetenv THETPAR $DD/thetaml.5parm\nsetenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm\n'
                        s+='setenv TORPAR $DD/torsion_631Gdp.parm\nsetenv TORDPAR $DD/torsion_double_631Gdp.parm\nsetenv SIDEPAR $DD/scinter_$POT.parm\n'
-                       s+='setenv ELEPAR $DD/electr_631Gdp.parm\nsetenv SCPPAR $DD/scp.parm\nsetenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3\nsetenv SCCORPAR $DD/rotcorr_AM1.parm\n'
+                       s+='setenv ELEPAR $DD/electr_631Gdp.parm\nsetenv SCPPAR $DD/scp.parm\nsetenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3\nsetenv SCCORPAR $DD/sccor_pdb_shelly.dat\n'
                elif self.OM2Val.get()=="Custom":
                        s+='setenv BONDPAR $DD/.parm\nsetenv THETPAR $DD/.parm\nsetenv ROTPAR $DD/.parm\n'
                        s+='setenv TORPAR $DD/.parm\nsetenv TORDPAR $DD/.parm\nsetenv SIDEPAR $DD/.parm\n'