| Index: acpype.py |
| =================================================================== |
| --- acpype.py (revision 366) |
| +++ acpype.py (working copy) |
| @@ -3020,32 +3020,6 @@ |
| acMol2FileName = '%s_%s_%s.mol2' % (base, chargeType, atomType) |
| self.acMol2FileName = acMol2FileName |
| self.charmmBase = '%s_CHARMM' % base |
| - # check for which version of antechamber |
| - if 'amber10' in self.acExe: |
| - if qprog == 'sqm': |
| - self.printWarn("SQM is not implemented in AmberTools 1.2") |
| - self.printWarn("Setting mopac for antechamber") |
| - qprog = 'mopac' |
| - elif qprog == 'divcon': |
| - if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)): |
| - self.printWarn("DIVCON is not installed") |
| - self.printWarn("Setting mopac for antechamber") |
| - qprog = 'mopac' |
| - elif 'amber11' in self.acExe: |
| - if qprog == 'divcon': |
| - self.printWarn("DIVCON is not implemented in AmberTools 1.3 anymore") |
| - self.printWarn("Setting sqm for antechamber") |
| - qprog = 'sqm' |
| - elif qprog == 'mopac': |
| - if not os.path.exists(os.path.join(os.path.dirname(self.acExe), qprog)): |
| - self.printWarn("MOPAC is not installed") |
| - self.printWarn("Setting sqm for antechamber") |
| - return None |
| - qprog = 'sqm' |
| - else: |
| - self.printWarn("Old version of antechamber. Strongly consider upgrading to AmberTools") |
| - self.printWarn("Setting mopac for antechamber") |
| - qprog = 'mopac' |
| self.qFlag = qDict[qprog] |
| self.outTopols = [outTopol] |
| if outTopol == 'all': |
