Re: [AMBER] free energy of solvation of small molecules

From: Hannes Loeffler <>
Date: Fri, 4 Dec 2015 14:21:23 +0000

On Fri, 4 Dec 2015 14:09:29 +0200
Fabian Glaser <> wrote:

> Thanks a lot!
> So no registration?

What is registration?

> Just min then heating at constant pressure and
> then production at constantvpressure will do it for every lambda? No
> volume equilibration necessary?

Heating would occur at constant volume. Constant pressure will adjust
the volume.

> Finally what about your preferred tool for the final analysis for DG
> of hydration? I know there are several.

I use . I am writing
the AMBER parser for this tool. My code is not merged in yet but I hope
this to happen today, otherwise: for the fork of mine.


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Received on Fri Dec 04 2015 - 06:30:03 PST
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