Re: Advice for Protein Mutation FEP Calculations

From: Jérôme Hénin (
Date: Thu Dec 03 2020 - 05:37:46 CST

This is much too involved to give advice over a mailing list, that would just be setting you up for failure. I don't know how to say it better than: this is a hard problem. Don't try this at home. If you really need to do this, my advice is to get experts involved (on the team, not on an email thread).


----- On 3 Déc 20, at 0:16, Matthew Guberman-Pfeffer wrote:

> Jerome,
> By “association/dissocaiton through space, do you mean defining a coordinate
> along which to pull the proteins apart? If so, do you have suggestions of how I
> should define the coordinate?
> Best.
> Matthew

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