Dear Prof.Case and Swails,
Yes it was not the problem with amber. It was my mistake when work with VEGA
ZZ, now the charge is correct.
Thank you!
Yan
On Tue, Jul 20, 2010 at 4:44 AM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Jul 19, 2010, Yan Gao wrote:
> >
> > I am building a system containing ~3000 atoms and -40 charges.
> > I assigned the partial charges to each atoms, and the output file says
> the
> > total charge is -40.
> > However when I load the mol2 file into tleap, it told me the total charge
> is
> > -39.964.
> > Can any one tell me if the small charge difference is due to the system
> > error during the addition of every atom? or something else?
> > And how to eliminate such difference in charge? It produces an error
> instead
> > of warning, and cannot be ignored. Thanks!
>
> You need to be specific. Statements like "the output file says", "it told
> me", "it produces an error" are not very helpful. You need to say exactly
> which programs, which commands, cut and paste exact messages into your
> email,
> etc.
>
> ....dac
>
>
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>
--
Yan Gao
Jacobs School of Engineering
University of California, San Diego
Tel: 858-952-2308
Email: Yan.Gao.2001.gmail.com
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Received on Tue Jul 20 2010 - 10:00:05 PDT
