[gmx-users] PME or SPME?

Mark Abraham Mark.Abraham at anu.edu.au
Tue Aug 21 04:47:41 CEST 2007

Jones de Andrade wrote:
> Hi all.
> Well, I have some kind of a "didatic" doubt: Ok, from what I can 
> understand up to now, PME uses lagrande interpolation for the genaration 
> of the grid, while SPME uses cardinal B-splines to do so.
> Is it correct? And if, so, gromacs implements PME or SPME (the manual 
> states PME, but also states B-splines)?

SPME. The GROMACS manual refers to the algorithm in ref 10 of the manual 
as PME, even though it is a modification of the original algorithm in 
ref 9, and that modification is often referred to as "smooth PME".


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