[gmx-users] Re: Charge groups II

Pedro Alexandre de Araujo Gomes Lapido Loureiro paloureiro at biof.ufrj.br
Thu May 16 21:09:34 CEST 2002

> On Thu, 16 May 2002, Pedro Alexandre de Araujo Gomes Lapido Loureiro wrote:
> >Dear David and Anton,
> >
> >I am simulating a DPPC bilayer with PME. When I use charge groups, the
> program
> >halts due to LINCS violation. This problem was solved when I began to use
> >atom-based charges. 
> >Has anybody experienced similar problems?
> this seems unrelated. Supply more details to the list.
> Groeten, David.

I'm afraid it's not unrelated!
Somehow, the use of PME with charge groups seems to lead to a stronger repulsion
between the charged headgroups, which would lead to a great volume change of the
simulation box.

Cheers, Pedro.
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

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