Hello,
I am interested by this question... I never did that before but I
think you can replace all atoms by undeclared names, such as YO for
oxygen and YH1 YH2 for the two hydrogens. Then you create a new frcmod
for these atoms (see xleap) with only the atomic partial charges. The
problem you may have, is that all these atoms might collapse on your
solute molecule if you minimize or run MD.
If you want to use this to do ONIUM QM/MM simulations it would be more
simple to use directly gaussian.
Hope this will help you.
On Tue, 12 Apr 2011 14:13:14 +0200
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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Dr Florent Barbault
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Universite Paris Diderot
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15 rue Jean de Baïf, bâtiment Lavoisier
75013 Paris FRANCE
http://florentbarbault.wordpress.com/
tel : (33) 01-57-27-88-50
e-mail : florent.barbault.univ-paris-diderot.fr
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Received on Tue Apr 12 2011 - 06:00:02 PDT
