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SMIRNOFF: Resolving nonbonded methods #103

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mattwthompson opened this issue Feb 8, 2021 · 3 comments
Closed

SMIRNOFF: Resolving nonbonded methods #103

mattwthompson opened this issue Feb 8, 2021 · 3 comments

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@mattwthompson
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Tag openforcefield/openff-toolkit#380
@mattwthompson mattwthompson mentioned this issue Feb 8, 2021
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@mattwthompson
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Another useful piece of data: openforcefield/openff-toolkit#219 (comment)

@mattwthompson
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I don't think that GROMACS has a way to do no-cutoff electrostatics like OpenMM's NoCutoff, and I think that setting a large cutoff would not work without making rlist large, which is bad

https://manual.gromacs.org/documentation/2020/user-guide/mdp-options.html#mdp-value-coulombtype=Cut-off

@mattwthompson mattwthompson mentioned this issue Feb 10, 2021
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@mattwthompson mattwthompson mentioned this issue Feb 18, 2021
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Closing in favor of more targeted issues which already exist elsewhere

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