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