Dear Amber community
I'm trying to select DFTB3 as a QM hamiltonian in an MM-GBSA calculation
because DFTB2 reports missing parameters for F. However, when selecting
qm_theory as DFTB3 I get the following error:
File
"~/Programs/amber22/lib/python3.11/site-packages/MMPBSA_mods/main.py",
line 879, in check_for_bad_input
raise InputError('Invalid QM_THEORY (%s)! ' % INPUT['qm_theory'] +
InputError: Invalid QM_THEORY (DFTB3)! This variable must be set to
allowable options.
and in the respective file DFTB3 is indeed not listed:
[amber22/lib/python3.11/site-packages/MMPBSA_mods/main.py]
if INPUT['ifqnt'] == 1:
if not INPUT['qm_theory'] in
['PM3','AM1','MNDO','PDDG-PM3','PM3PDDG',
'PDDG-MNDO','PDDGMNDO','PM3-CARB1',
'PM3CARB1','DFTB','SCC-DFTB','RM1','PM6',
'PM3-ZnB','PM3-MAIS', 'PM6-D',
'PM6-DH+',
'AM1-DH+', 'AM1-D*', 'PM3ZNB',
'MNDO/D',
'MNDOD']:
raise InputError('Invalid QM_THEORY (%s)! ' %
INPUT['qm_theory'] +
'This variable must be set to allowable options.\n' +
' See the Amber manual for allowable options.')
If i add DFTB3 in these options, the MMPBSA.py calculation runs without
problems on my compounds with F atoms.
Kind regards
Charles-Alexandre Mattelaer
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Received on Mon Jan 29 2024 - 03:00:01 PST
