[gmx-users] PME User

Sang-Min Park sanni at theochem.uni-frankfurt.de
Sat Jul 12 17:40:06 CEST 2008

Dear all,

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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