AMBER Archive (2008)

Subject: Re: AMBER: question about the charge

From: Harry (Yicun) Ni (edycni_at_gmail.com)
Date: Fri Jun 27 2008 - 18:57:37 CDT

Thank you very much! The problem has already been solved.

2008/6/27 Carlos Simmerling <carlos.simmerling_at_gmail.com>:

> I'm not sure I exactly understand your question, because there are several
> aspects. one is that the prmtop charge units are not standard- see the
> amber web site for info. Once you have converted your charges to the
> appropriate units, then you could use those in the prmtop. how well
> those charges work depends on what you are trying to study, and other
> factors such as whether you will have charges for other parts of your
> system
> (solvent, other solutes) that do not use the same charge model as yours.
>
>
> On Fri, Jun 27, 2008 at 4:37 PM, Harry (Yicun) Ni <edycni_at_gmail.com>
> wrote:
> > Hello,
> >
> > I have a question about the charge of atom used in Amber. I wonder what
> kind
> > of charge it is in the prmtop file.
> > Is it the Mulliken charge or point charge used in Amber. Because we have
> > already fit the Mulliken charge to
> > point charge used for static electronic energy calculation for some
> > molecule, whether it is OK for me to use
> > our charges directly in prmtop file instead of the charges generated by
> > Xleap in prmtop file. Thank you very much.
> >
> > Harry
> >
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