Comments (3)
I'd like to see an example starting with some pdb/topology file, using foyer to generate constraints (bonds, angles, dihedrals), then generating the FF template.
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If we needed to explain the innerworkings of the atomtyper, a graphic based approach could be cool. If we just used a very simple alkane example, could give a very simple generalization how the blacklist/whitelist works, also include an example with overrides
. Show how it iterates over the molecule and then assigns the proper forcefield parameters.
However, this would be a pretty big undertaking to make this look presentable. Possibly for the next release?
from foyer.
Something done in code would be useful for troubleshooting as well. But I think for just explaining to some one how it works, an constructed example could be done by hand.
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Related Issues (20)
- Add more precision to the standard XMLs
- Incorrect handling of partially typed systems in general_forcefield.py HOT 1
- 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
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