search

MobleyLab / alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations
MIT License
120 stars 60 forks source link

desmond #41

Closed nathanmlim closed 9 years ago

nathanmlim commented 9 years ago

Parser for desmond with sample data. Only works with BAR.

davidlmobley commented 9 years ago

@limn1 - I'm ready to merge this after a couple very minor edits as noted in comments above. Since as you said you tested it on the existing samples for other code bases and it hasn't broken those (nor does anything in your commit look like it should affect those) and you've verified it works correctly on Desmond files, this is a no brainer. The code looks OK as far as I can tell.

davidlmobley commented 9 years ago

(Ping me when you make those updates and I'll merge).

davidlmobley commented 9 years ago

Per @limn1 , merging.