choderalab/FreeSolv — pull request #11 by jchodera (2014-10-30 22:54:02+00:00)
Title: [WIP] Implementing script to generate Bayly's preferred AM1-BCC charges

This is a WIP to use a script to implement Christopher Bayly's preferred scheme of a multiconformer expansion with Omega followed by AM1-BCC charging using `AM1BCCSym`.