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openforcefield / openff-sage

Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.
MIT License
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[question] are the AM1-BCC partial charges calculated using an open-source software? #12

Closed UnixJunkie closed 1 year ago

UnixJunkie commented 1 year ago

If so, which one?

Although I am not a big fan of AM1-BCC charges: they are conformer dependent, and many ligands will fail at getting such partial charges; unlike with mmff94...

Thanks! F.

mattwthompson commented 1 year ago

Hey @UnixJunkie - the open-source solution for assigning AM1-BCC charges throughout OpenFF software is sqm, which is packaged as a part of AmberTools: https://ambermd.org/AmberTools.php

Here's the specification for that section of Sage (and all other OpenFF force fields to date) which expands some more: https://openforcefield.github.io/standards/standards/smirnoff/#toolkitam1bcc-temporary-support-for-toolkit-based-am1-bcc-partial-charges

UnixJunkie commented 1 year ago

thanks a lot! Question answered.