smirnoff99Frosst

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mattwthompson

Add parameter assignment/energy comparison tests

9

Every time I do a pull request here I think it would be good practice to include some kind of integrated testing. This is related to issue #63 as once...

bannanc

Unclear use of idivf

4

In the ".offxml" file, the torsion potential is written as: potential="k * (1+cos(periodicity*theta-phase))" However, according to the [documentation](https://github.com/openforcefield/openforcefield/blob/8e9537f4b95a55de8c00bcbf8488c816e74f6599/The-SMIRNOFF-force-field-format.md#propertorsions), `idivf` divides the barrier height, so the actual potential would look like:...

diogomart

Provide provenance info for ion parameters

3

@slochower noticed that there is no record of where the monovalent ion paramters come from in this line of FFs. He suggested that they probably come from [Jeong and Cheatham](https://pubs.acs.org/doi/full/10.1021/jp8001614)....

j-wags

Bad C-O single bond length for ethers

4

b15 with smarts `[#6X4:1]-[#8X2H0:2]` has an egregiously short `length="1.370"` ; could we please change this to an improved `length="1.430"` as a starting point?

cbayly13

_Based on https://github.com/openforcefield/openforcefield/issues/286_ This is something like a pre-flight checklist to make sure we don't make unnecessary errors in the process of releasing new FFs. ### 1: Prepare changes in...

j-wags

Differences in how some torsions are modeled in SMIRNOFF vs GAFF for a molecule in FreeSolv

9

While spot-checking some gas-phase simulations of molecules from FreeSolv parameterized using SMIRNOFF, one molecule that caught our eye in particular was "aldicarb" (ID within FreeSolv: 'mobley_5200358', SMILES: 'CC(C)(/C=N\\OC(=O)NC)SC'). Upon further...

maxentile

Placeholder to crosslink https://github.com/openforcefield/openforcefield/issues/336

davidlmobley

@pschmidtke's excellent [blog post](https://www.discngine.com/blog/2019/6/12/openforcefield-040-parametrization-tests-on-xchem-and-rcsb-data) speculates there may be an issue with out-of-plane aryl amines in some minimized smirnoff99Frosst geometries he inspected. We might take a closer look to make sure...

jchodera

Can we control the author list on Zendo?

2

I was on the [zendo page for smirnoff99Frosst](https://zenodo.org/record/1186466#.W1juhdhKhTY) (getting a link to the release and doi number for my chemper docs). I noticed that it lists what appear to be...

bannanc