[gmx-users] PME energy calculation

Mark Abraham Mark.Abraham at anu.edu.au
Fri Jul 1 10:14:07 CEST 2011

On 1/07/2011 5:51 PM, 李浩 wrote:
> Hello Everyone,
> I am using PME(4.05) to calculate the long-rang electrostatic
> interaction, but when I finished the
> Simulation, I found that I can’t get the result of energy of the part
> of “fourier space(long range part)”. In other word,there is only a
> congregation of energy of that named Coul. recip. Is there any way
> that I can get the energy of “group to group” of the “fourier space” ?

There are many threads on this topic in the archives. Basically, the
nature of that part of the calculation means that there's no convenient
way to do this, even if the result would mean anything.

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