[gmx-users] Electro LR and PME

[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
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 Laboratório de Física Biológica
  Instituto de Biofísica Carlos Chagas Filho
   Universidade do Brasil/UFRJ
    Rio de Janeiro, Brasil