Hi,
I don't see any reason why this shouldn't work from a code perspective
- nothing in spam is hard-coded for water. You'll probably have to
adjust some of the parameters like site_size etc.
-Dan
On Tue, Mar 5, 2019 at 12:45 PM Debarati DasGupta
<debarati_dasgupta.hotmail.com> wrote:
>
> Hi,
> I was trying to find out whether we could use SPAM (equations) for calculating interaction energies for small solvent molecules apart from Water, for example if i have a SILCS type solvent mixture 1 M benze in water and then soak the protein in that solution. I could use SPAM to calculate interaction energies of benzene molecules in the specific environment.
> The bulk energies can be calculated by pure water +probe boxes simulation.
> Is it viable?
> Thank you,
> Debarati
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 11 2019 - 12:30:04 PDT
