Re: charge group

From: Josh Vermaas (
Date: Fri Mar 18 2016 - 11:10:51 CDT

Hi Farideh,

Charge groups should be integers, and used to be mandatory before PME
took care of long range electrostatics, since they were used to make
sure that a dipole didn't get split across a cutoff-boundary. Now they
are just nice to have, but I don't believe they are mandatory.

-Josh Vermaas

On 03/18/2016 10:56 AM, faride badalkhani wrote:
> Dear all,
> I need to know if it is mandatory to define charge groups in residues?
> and if it is, should total charge of each charge group be equal to zero?
> any help will be appreciated.
> Truly yours,
> Farideh

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