Could you describe in more detail what you want to do?
In Amber's QM/MM approach, when you do a single point calculation, the
SCF energy reported already includes the influence of "non-QM" atoms
as point charges over the QM region. If you also turn off the periodic
boundary conditions, that's all you get. Otherwise, an Ewald sum for
the long range electrostatic interactions will also br included.
Finally, you can look at the "NTR" and "NTF" options for sander to
turn off particular terms of the force field.
HTH,
Gustavo.
On Tuesday, April 12, 2011, Jurica Novak <jnovak.irb.hr> wrote:
> Dear Amber user,
>
> Could anyone suggest me how to run Amber single point calculation in a way
> that atoms of solvent are represented only as a point charges (with all
> other interactions - bonding and nonbonding - turned off), while in the same
> time all interactions of solute atoms are accounted for?
>
> Thanks in advance,
>
> Jura
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--
Gustavo Seabra
Professor Adjunto
Departamento de Química Fundamental
Universidade Federal de Pernambuco
Fone: +55-81-2126-7417
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Received on Tue Apr 12 2011 - 07:00:04 PDT
