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Add support for additional functional forms for vdW interactions #109

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bannanc opened this issue Apr 26, 2018 · 2 comments
Open

Add support for additional functional forms for vdW interactions #109

bannanc opened this issue Apr 26, 2018 · 2 comments
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effort:medium enhancement priority:low

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@bannanc
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bannanc commented Apr 26, 2018

This is a duplicate of smarty issue#161, but we are trying to get all relevant issues here instead of in the smarty repository when possible.

We currently only support Lennard-Jones interactions, but it would be easy to generalize NonbondedForce beyond this to support Morse, Buckingham exp-6, Halgren buffered 14-7, and other functional forms.

Suggestions in openforcefield/smarty#221
@jchodera
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We have extended the SMIRNOFF spec to support this via the vdW section, though we have yet to implement support for functional forms beyond Lennard-Jones 12-6 in the toolkit.

I'll leave this issue open to remind us to implement additional functional form support.

@mattwthompson
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ref openforcefield/standards#46

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@jchodera @mattwthompson @bannanc