Comments (3)
summeraz
commented on July 18, 2024
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.
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ctk3b
commented on July 18, 2024
sticking them into Forcefield.apply() before the Structure is returned would be a better solution
That sounds great 👍
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mattwthompson
commented on July 18, 2024
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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Related Issues (20)
- Edge case when scaling factors are 0 HOT 1
- Getting an error when using Porebuilder and foyer/mbuild, maybe in the box vectors. HOT 1
- Windows built is failing HOT 1
- Parametrized structure has non-zero charge. HOT 1
- ParmEd residue matching assumes ordered residues
- Atom typing triangular water fails HOT 3
- Improper dihedral coefficients in oplsaa.xml HOT 7
- The General Forcefield will not work with GMSO dev branch. HOT 1
- Foyer not working when installed using `conda` but works with `mamba` HOT 4
- Dihedrals not found HOT 13
- deep copy in nbfix doesn't preserve all structure attributes
- CI stops running because tests are using too much memory. #1090
- Update Github action
- Failed Docker build HOT 1
- Error when foyer is imported HOT 9
- Failing CI tests on main
- Question on Retaining Manual Atomtype Modifications Post apply Method in Foyer HOT 2
- Sigma value for alcohol hydrogen in OPLSAA xml HOT 1
- Contradictory info about supported versions of Python HOT 4
- Quickstart example fails HOT 4
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