Sorry I meant equilibration, thanks a lot for all the details I will give
it a go and compare with the paper.
Thanks a lot!
Fabian
On Dec 4, 2015 4:21 PM, "Hannes Loeffler" <Hannes.Loeffler.stfc.ac.uk>
wrote:
> 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 - 07:30:03 PST
