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

From: Fabian Glaser <fabian.glaser.gmail.com>
Date: Mon, 7 Dec 2015 23:07:03 +0200

Thanks a lot great post!

There are so many things to learn.....

Fabian
On Dec 7, 2015 5:06 PM, "David A Case" <david.case.rutgers.edu> wrote:

> On Mon, Dec 07, 2015, Fabian gmail wrote:
> >
> > I think I have a working protocol now, but I don’t understand the
> > variation in pressure, the density is OK, is near 1 on equilibration
> > and production which are NPT, but the pressure varies wildly, is that
> > normal?
>
> Probably: see http://ambermd.org/Questions/pressure.html
>
> ....dac
>
>
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Received on Mon Dec 07 2015 - 13:30:03 PST
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