On Fri, 4 Dec 2015 14:09:29 +0200
Fabian Glaser <fabian.glaser.gmail.com> 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
https://github.com/MobleyLab/alchemical-analysis . I am writing
the AMBER parser for this tool. My code is not merged in yet but I hope
this to happen today, otherwise:
https://github.com/halx/alchemical-analysis for the fork of mine.
Cheers,
Hannes.
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Received on Fri Dec 04 2015 - 06:30:03 PST
