lindahl at stanford.edu
Wed Jun 11 19:49:00 CEST 2003
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
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.
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