Comments (5)
Related to this, it would be nice to have our unit tests cover bonds/angles/torsions for small molecules in addition to atom types.
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Related to this, not every group of atoms, necessarily will have parameters. E.g., a quartet of atoms might not have a dihedral force associated with it in all force fields. As a specific case, most of our CG forcefields do not have dihedrals.
So, say for dihedrals, does the code "count" (for the purposes of an output file) the number of quartets found, or number of quartets found that have matching parameters?
Descriptive warnings would of course be good and help when defining new forcefield files.
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It appears that it does "count" the matches, and will only give errors if bonds are missing parameters. So my previous comment isn't an issue.
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This should be pretty straightforward to implement. Anyone have time to do this in the near future?
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Resolved in #155
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Related Issues (20)
- 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
- Support for LAMMPS, NAMD, etc.? HOT 2
- Missing atom types opls_798 <--> opls_899 HOT 1
- Allowing automated atom typing for larger system(>=100 molecules) upon providing the exact coeff. for each atom,bond,angle,dihedral,impropers,etc. for it's smaller individual component( 1 molecule) .data file HOT 1
- Foyer 2.0 Release Discussion
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