Test cases - Githubissues

nhenriksen / speakeasy

Automates the conversion of SMIRNOFF parameters to AMBER force field files

MIT License

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Open nhenriksen opened 6 years ago

nhenriksen commented 6 years ago

There's a lot of different ways we'll want to test this.

[ ] Create a test case which shows expected and observed impropers. (phenol)
[ ] One way is to have a super molecule with lots of functional groups: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5462667/