[gmx-users] Re: gmx-users Digest, Vol 53, Issue 140: uniform neutralizing plasma for PME (himanshu khandelia)

Gerrit Groenhof ggroenh at gwdg.de
Mon Sep 29 21:14:19 CEST 2008

> Type: text/plain; charset="iso-8859-1"
> Is there an implementation in gromacs for using a uniform neutralizing
> plasma with PME, to avoid use of counterions?
> Thank you
> -Himanshu

Neutralization is done implicitly, by omitting out the zeroth plane 
wavevector (m=0, see sec. 4.6 of the gmx manual). However, it is 
advisable to use explicit ions always,  as the neutralizing background 
charge leads to artefacts.



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