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

[Gerrit Groenhof]

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>
> 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.

BEst,

Gerrit