[gmx-users] Charge groups II

[Anton Feenstra]

Pedro Alexandre de Araujo Gomes Lapido Loureiro wrote:
> 
> Dear David,
> 
> In fact I have made a mistake: I meant charge groups and not charged groups!
> My question was: should I use charge groups with PME calculations?

Why would you not use them? There is no direct option to switch
them off in the Gromacs code; it would require you to manually
adjust the chargegroup definitions in your topology file(s)...

Having said that, it does seem that in PME, where there is no real 
cut-off from interaction to nothing, the notion of using chargegroups
seems superfluous...


-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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