Re: Advice for Protein Mutation FEP Calculations

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
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).

Best,
Jerome

----- On 3 Déc 20, at 0:16, Matthew Guberman-Pfeffer matthew.guberman-pfeffer_at_uconn.edu 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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