[gmx-users] PME

[Erik Lindahl]

Hi Yuguang,


On Wednesday, June 11, 2003, at 08:18  AM, Yuguang Mu wrote:

> I want to check PME energies directly with AMBER program,such as sander
> I do find some differences.
> DO you know how does it come?
>  The simulated system is not interested, just want to compare PME.

Well, first - are you sure you use _exactly_ the same parameters and 
setup everywhere? There are TONS of things that can affect PME results 
slightly.

I sent Tom a letter, so I'll see if I can get a reference for the new 
B-spline factors. I'm not sure Amber uses the dipole correction term 
either, but you can that in the mdp file.

Cheers,

Erik