[gmx-users] Re: charges
hugo at acd.ufrj.br
Mon Oct 21 19:38:10 CEST 2002
And about the Lowdin charges?
I read that it gives charges less intense than that produced by mulliken
population analysis. Wouldn't it be of interest in the simulation of hypervalent
> Christoph Freudenberger wrote:
> > Erik Lindahl wrote:
> >> The nice thing with gaussian is that newer versions allow you to just
> >> enter a set cartesian coordinates and the number of electrons for
> >> each atom, and then it can either optimize the structure or just
> >> derive partial charges (e.g. with CHELPG).
> > The standart method of gaussian for calculating charges (Mulliken) is
> > known to be quite bad.
> > Which one should be used to produce relieable results for MD?
> CHELPG is stable and good to very good even for large molecules.
> Merz-Kollman might be slightly better for small molecules,
> but it is reported to be much more sensitive to the conformation, so it
> can be unstable for large molecules.
> For the single Gaussian run I've done I used CHELPG, simply because it's
> the suggested standard in OPLS, and my molecules were large (lipids).
> You select the method to use with pop=chelpg or pop=mk
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users