From: Dawid Jagiela <lightnir@chem.univ.gda.pl>
Date: Mon, 15 Apr 2013 11:38:26 +0000 (+0200)
Subject: changed SCCORPAR to shelly potentials in GAB & 12LY ff  - UNRESInpGen.py
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=97062d316c99a7699dc2acd7c90c6b84ec7ab6f8

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
--- 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'