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Tests for charge neutrality when atomtyping #121

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mattwthompson opened this issue May 18, 2017 · 3 comments
Open

Tests for charge neutrality when atomtyping #121

mattwthompson opened this issue May 18, 2017 · 3 comments
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@mattwthompson
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Atomtyping a (neutral) molecule to have non-zero total charge should fail atomtyping tests.

@summeraz
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summeraz commented Aug 3, 2017

Charge neutrality is already being checked if saving from an mBuild Compound. However, since Foyer supports atomtyping of more than just mBuild Compounds, perhaps removing these lines of code from mBuild and sticking them into Forcefield.apply() before the Structure is returned would be a better solution.

@ctk3b
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ctk3b commented Dec 8, 2017

sticking them into Forcefield.apply() before the Structure is returned would be a better solution

That sounds great 👍

@summeraz summeraz self-assigned this May 30, 2018
@mattwthompson mattwthompson self-assigned this Jan 24, 2020
@mattwthompson
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This is an ancient idea but I think still worth implementing. I can't think of any changes in the past 2 years that have made this obsolete or conflict with it.

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