From: Josh Berryman <the.real.josh.berryman.gmail.com>
Date: Thu, 17 Mar 2016 08:25:33 +0100
You could have a look at the conversation that I've been having with Tyler
and Dave about using 3D RISM for this kind of thing:
http://archive.ambermd.org/201602/0009.html (your case is simpler than
mine, in that you are changing ionic species but not pH as far as I
understand)
also you could consider the EMIL method, which would be valuable in the
case that you expect some changes to conformation or dynamics of the solute
as well as just altering the solvation energy via the electrostatics.
On 2 March 2016 at 07:48, Carlos Romero <carlos.rom.74he.gmail.com> wrote:
> Hi dear all.
>
> Recently I wrote an e-mail for you with respect to calculate free energy
> binding of a complex in presence of ions.
>
> I have been reading a little about it in the amber mailing list and I found
> in http://archive.ambermd.org/201101/0612.html that there is no way to do
> what I should try to do.
>
> My interest in ions is because I wonder which is the behavior in a
> Hoffmeiser series in my complex.
>
>
> Does anybody has a suggestion? I will appreciate a lot
>
> Thanks in advance
>
>
> Regards
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http://lists.ambermd.org/mailman/listinfo/amber Received on Thu Mar 17 2016 - 00:30:04 PDT
