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

Ing. Vojtěch Spiwok Vojtech.Spiwok at vscht.cz
Wed Mar 31 11:15:02 CEST 2004

> Dear gmx-users,
>   Thank you for your attention.I do that calculation in Gaussian to make
> whether I do the right things in checking the atomic charge just as the
> 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.
known ligand moves out of its binding site etc. but it is not likely to
cause some
failures and crashes.
Vojtech Spiwok
ICT Prague

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