[gmx-users] Electro LR and PME

Erik Lindahl lindahl at stanford.edu
Thu Jun 12 00:56:04 CEST 2003

Hi Alan,

That's right... we might still enable it, but it will not be useful in 
most cases...



On Wednesday, June 11, 2003, at 03:26  PM, Alan Wilter Sousa da Silva 

> Hi List!
> I have a bad memory.
> Even looking in mainlist repository I wasn't able to find that gromacs
> next release will allow you to discretize LR terms for electrostatic
> potential calculated for subgroups via PME.
> Could someone remind that it would make simulation very long, since
> several reciprocal spaces would be necessary for any energy subgroup, 
> is
> that right?
> TIA,
> Cheers,
> -----------------------
> Alan Wilter S. da Silva
> -----------------------
>  Laboratório de Física Biológica
>   Instituto de Biofísica Carlos Chagas Filho
>    Universidade do Brasil/UFRJ
>     Rio de Janeiro, Brasil
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