[gmx-users] PME or SPME?

Erik Lindahl lindahl at cbr.su.se
Tue Aug 21 09:17:33 CEST 2007

And the reason for this is that nobody has really used lagrangian- 
interpolation PME since smooth PME appeared in 1995 :-)



On Aug 21, 2007, at 4:47 AM, Mark Abraham wrote:

> 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".
> Mark
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