[gmx-developers] Coul-LR in PME and in Reaction Field

Berk Hess hessb at mpip-mainz.mpg.de
Thu Apr 27 15:21:37 CEST 2006

pascal.baillod at epfl.ch wrote:

>Hi everybody!
>Some more electrostatic questions, if I may..
>1) I think I understood the meaning of the coul-LR term now, but would like to
>be sure.. The Coul-LR term is only printed in PME runs if rcoul > rlist. In PME,
>coul-LR would be the (short range) real sum term computed between rlist and
>rcoul, whereas interactions after rcoul would be computed in reciprocal space,
>in a term that is only computed for the entire system (coul. recipr.). Therefore
>it is not possible to get coul. recipr. for part of the system..
>2) Would coul-LR be the long range "interaction to dielectric x environment"
>contribution, in the reaction field method? 
You should not send the same question to multiple mailing lists.

For an answer to your question see the reply I just posted
to the gmx-users list.


More information about the gromacs.org_gmx-developers mailing list