diff options
Diffstat (limited to 'sci-chemistry/acpype/files/acpype.patch')
| -rw-r--r-- | sci-chemistry/acpype/files/acpype.patch | 37 |
1 files changed, 37 insertions, 0 deletions
diff --git a/sci-chemistry/acpype/files/acpype.patch b/sci-chemistry/acpype/files/acpype.patch new file mode 100644 index 000000000000..9354527cc8a9 --- /dev/null +++ b/sci-chemistry/acpype/files/acpype.patch @@ -0,0 +1,37 @@ +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': |