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Tests for charge neutrality when atomtyping

Open mattwthompson opened this issue 7 years ago • 3 comments

Atomtyping a (neutral) molecule to have non-zero total charge should fail atomtyping tests.

mattwthompson avatar May 18 '17 15:05 mattwthompson

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.

summeraz avatar Aug 03 '17 21:08 summeraz

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

That sounds great 👍

ctk3b avatar Dec 08 '17 13:12 ctk3b

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.

mattwthompson avatar Jan 24 '20 22:01 mattwthompson