[gmx-users] RE: phosphate ion force field again!

[David van der Spoel]

On Wed, 2004-03-31 at 11:14, Ing. Vojtěch Spiwok wrote:
> > Dear gmx-users,
> >
> >   Thank you for your attention.I do that calculation in Gaussian to make
> sure
> > whether I do the right things in checking the atomic charge just as the
> literature
> > says. But I have done as the literature says, the charges are little
> smaller than
> > that of in the literature..... Thanks a lot.
> >
> > best wishes,
> > Xianhui Wu
> 
> Inaccurate charges would cause non-realistic behaviour of the system e.g.
> that
> known ligand moves out of its binding site etc. but it is not likely to
> cause some
> failures and crashes.

But then again there is no such thing as accurate charges...

> Vojtech Spiwok
> ICT Prague
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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