Re: [AMBER] close PME in AMBER 10

From: Jason Swails <>
Date: Wed, 4 Apr 2012 13:36:52 -0400

I don't know that it's possible. In the Amber manual, I see the sentence:

The Particle Mesh Ewald (PME) method is always "on", unless ntb = 0. PME is
a fast
implementation of the Ewald summation method for calculating the full
electrostatic energy
of a unit cell (periodic box) in a macroscopic lattice of repeating images.

This suggests to me that it's impossible to set ntb=1 (so the minimum image
convention is used) without using PME (or IPS).

You could _try_ setting ntb=0 and eedmeth=4, which will use the ewald code
to do the electrostatic calculation (but will only do the direct space
sum), but I don't know if that would image for you. You could test it to
see if the energies produced using an imaged snapshot match those using an
un-imaged snapshot...


On Wed, Apr 4, 2012 at 1:17 PM, Qian Wang <> wrote:

> Hi,
> I am a user of AMBER 10. When ntb = 1 (periodic boundary conditions), is
> there anyway that I can turn off the PME function in AMBER 10?
> In AMBER6, I can close the PME function by setting IEWALD=0 but I do not
> know how to do it in AMBER10. Thanks.
> Sincerely,
> Qian
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Wed Apr 04 2012 - 11:00:05 PDT
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