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Spec says AM1BCC-ELF10 charges are used; Toolkit does not

See original GitHub issue

Describe the bug

The specification says that AM1BCC-ELF10 charges are used in SMIRNOFF. This is not currently the case.

https://github.com/openforcefield/openff-toolkit/blob/1ba11ebbafa67f7953b13f6c0af6183a5801f33e/openff/toolkit/typing/engines/smirnoff/parameters.py#L4139

To Reproduce

https://open-forcefield-toolkit.readthedocs.io/en/latest/smirnoff.html#toolkitam1bcc-temporary-support-for-toolkit-based-am1-bcc-partial-charges

Output The full error message (may be large, that’s fine. Better to paste too much than too little.)

Computing environment (please complete the following information):

Operating system
Output of running conda list

Additional context Add any other context about the problem here.

Issue Analytics

State:
Created 2 years ago
Comments:9 (8 by maintainers)

Top GitHub Comments

2reactions

SimonBoothroydcommented, Aug 20, 2021

I think this is an area of where the spec isn’t really behaving as a spec and more of an implementation detail as well. Ideally the spec should just state whether it should state the charge method (i.e AM1, AM1BCC) and the ideal number of conformers + any pruning (e.g. ELF) that should take place.

1reaction

mattwthompsoncommented, Mar 31, 2022

For the record, this should be fixed in the 0.11.0 release.