foyer

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Let's include units in the force field file

9

We can do what SMIRNOFF force field format does: https://github.com/openforcefield/openforcefield/blob/master/The-SMIRNOFF-force-field-format.md For example `` I'm not a fan of `kilojoules_per_mole/radian**2` and would rather `kJ/(mole radian**2)` but whatever way we decide, should...

mikemhenry

Parallelizing option for foyer

5

**Describe the behavior you would like added to Foyer** Atomtyping and parametrizing large system can be slow, so I propose that we parallelize some process in foyer that can hopefully...

daico007

Incorrect atom types in PSF when using gaff.xml

3

@rsdefever I'm continuing my quest to develop some robust workflows for GOMC and found some strange behavior when loading gaff.xml and using it to assign parameters. The parameter file that...

jpotoff

Foyer should identify missing parameters when it fails

18

When Foyer fails to assign parameters (especially for dihedrals), it should identify the parameter types that it could not find in the XML file. [example.zip](https://github.com/mosdef-hub/foyer/files/4276833/example.zip)

jpotoff

**Describe the behavior you would like added to Foyer** Now that we're improving our coverage of OPLS (#319, #320 just to name a few), some bulk simulations of these molecules...

rmatsum836

Current and unimplemented SMARTS functionality

1

We currently do not support all of [SMARTS' features](http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html). Here we're keeping track of which portions are supported. Left column denotes current foyer support. See [here](https://github.com/mosdef-hub/foyer/blob/master/foyer/smarts.py#L3) for implemented SMARTS grammar....

ctk3b

Defining a Foyer XML format

1

There are now a few force field XML formats: the original OpenMM XML, Foyer's soft fork, Open Force Field's flavor (https://github.com/openforcefield/openforcefields/tree/master/openforcefields/offxml), and another we are developing in the backend. To...

mattwthompson

**A summary of the question or discussion topic.** I've realized over the last couple weeks working with @Argon1999 to improve our OPLS coverage that the instructions for doing so aren't...

rmatsum836

Unify files used in force field validation

2

**Describe the behavior you would like added to Foyer** Right now, in `test_opls.py`, the script crawls through a directory and tries to find either a combination of TOP & GRO...

mattwthompson

Tests for charge neutrality when atomtyping

3

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

mattwthompson