openff-forcefields

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Distorted sulfonamide geometries in 2.1.0-rc.1

3

@j-wags Hi Jeff Thank you for the help. I have retested this with the new 2.1.0 but I don't think this has been fixed yet? Thank you.  _Originally posted...

j-wags

Inclusion of atoms relevant for electrolyte design.

5

**Is your feature request related to a problem? Please describe.** We're looking at using Sage in relation to a project on electrolyte design for li-ion batteries. Currently the force field...

CompRhys

A problem with cyclopropane proper torsion term

3

Is this proper torsion term malformed? Is it supposed to recognize a cyclopropane with an exocyclic atom? https://github.com/openforcefield/openff-forcefields/blob/main/openforcefields/offxml/openff-2.0.0.offxml#L158 `` I use the VF2 algorithm to recognize these SMIRKS strings, and...

drmeister

Chemically equivalent atoms with delocalized formal charge are assigned different torsions

5

**Describe the bug** Chemically equivalent atoms in which a nonzero charge is delocalized (represented by resonance structures with the formal charge on different atoms) are assigned different torsions by OpenFF...

chapincavender

Unclear origin of 90- and 270-degree angle torsion phases

3

From https://github.com/openforcefield/openff-toolkit/issues/1370#issuecomment-1217242619, it is not clear why some torsions use 90 or 270 degree phases. It is not intuitive that these parameters would have "handedness" and thus far we have...

mattwthompson

What if we separated [the canary] workflow out into a few steps? These would be executed in serial; each one that passes a step is dropped from the list passed...

j-wags

Automate running HMR "canary" tests before release

2

Spec: - GH action - Runs on openforcefields PR that adds a new file - Does HMR sims w/ 4fs timestep if a new offxml is being added - Loads...

j-wags

Add PR templates

1

Following on from #109, this PR adds the FF Release process as a checklist in a PR template.

lilyminium

Document electrostatics 1-4 scaling factor changing from 0.833333 to 0.8333333333

1

**Is your feature request related to a problem? Please describe.** Sometime between releases 1.2.0 and 1.3.0, the 1-4 electrostatics scaling factor was updated with a few extra digits from 0.833333...

mattwthompson

sulfate angle parameters are incorrectly identified

3

**Describe the bug** When attempting to parameterize a sulfate smiles of "[O-]S(=O)(=O)[O-]", the resulting topology does not assign all angles to 109.5 degrees. **To Reproduce** ``` import openmm from openff.toolkit...

therealchrisneale