[gmx-users] PME User
sanni at theochem.uni-frankfurt.de
Sat Jul 12 17:40:06 CEST 2008
I read in www.gromacs.org/gromacs/revisions/ in the report of
David van der Spoel
"Added support for a combination of PME and User determined coulomb
potentials. The user has to take care that the combination of Coulomb and
standard PME makes sense" ( 8 Feb. 2005)
I don't understand what that means.
As I know the Ewald Sum consist of the reciprocal and direct space term
which are derivated for the f(x)=1/r function.
In this sense I don't know what gromacs would do when I would specify
PME-User with a potential that is different from f(x).
1. Can someone explain me what gromacs is doing when one sets PME-User ?
2. Furthermore I would like to know if the user defined potential tables are
also used to calculate the long range interactions.
Thank you for your time
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