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

[Ing. Vojtěch Spiwok]

> 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.
Vojtech Spiwok
ICT Prague