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Incorrect atom types in PSF when using gaff.xml #328
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Partial charges in GAFF come from RESP --> so all the partial charges in The C3LTU atom types are a bit more mysterious. They seem to be added by the Here is a minimal example: import mbuild
import foyer
ff=foyer.Forcefield(forcefield_files='gaff.xml')
ethanol = mbuild.load("CCO", smiles=True)
ethanol_param=ff.apply(ethanol, assert_dihedral_params=False, verbose=False)
print(ethanol_param[0].type)
ethanol_param.save('ethanol.psf', overwrite=True)
print(ethanol_param[0].type) |
Ok, I have to say that's a bit weird. This has got to be a bug appending "LTU" to lower case atom types. Why would anyone want that behavior? |
@rsdefever
I'm continuing my quest to develop some robust workflows for GOMC and found some strange behavior when loading gaff.xml and using it to assign parameters. The parameter file that is produced looks fine, but in the PSF file, the atom types (column 6 in the PSF), and partial charges are set incorrectly.
I'm a bit mystified as to where C3LTU and HCLTU (atom types) are coming from, since they are nowhere to be found in gaff.xml. Thoughts?
test.zip
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