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

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From: Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk>
Date: Tue, 17 Nov 2015 16:06:45 +0000

On Tue, 17 Nov 2015 17:35:04 +0200
Fabian gmail <fabian.glaser.gmail.com> wrote:

> Dear Hannes,
>
> Thanks a lot, it looks very interesting and relevant, my molecules
> are much larger (ritonavir and darunavir) but still I maybe able to
> use similar ideas.

Regarding the number of atoms the following may be of use
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2015-July/099194.html

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Received on Tue Nov 17 2015 - 08:30:03 PST