open-forcefield-group

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Remove or migrate elsewhere?

1

I'm worried that having this outdated/unrelated repo in `openforcefield` will be confusing to people interest in the initiative. Can we delete it or migrate it elsewhere? @mrshirts @kyleabeauchamp @jchodera ?...

davidlmobley

Per https://github.com/open-forcefield-group/smarty/issues/163 and elsewhere, switch to MIT license for consistency with OpenMM.

davidlmobley

jchodera

Added script to scan the torsional surface of general molecules. Example added for propanol.  ``` --== Ramachandran Plot of Optimization Status for propanol.0-1-6-10-11 ==-- --== Blue: Optimized, Green: Found...

leeping

I'm going to make each data class as either "test" or "train", which indicates whether I think the systematic error can be sufficiently controlled for quantitative analysis. Things that are...

kyleabeauchamp

What form should that database (or repository) be for storing experimental data?

2

mrshirts