[gmx-users] LR electrostatics in single point energy calculations

[Justin Lemkul]

On 1/15/14, 7:14 AM, rajat desikan wrote:
> Hi All,
> I was wondering about the long range electrostatics while calculating
> single point energies. I did a cursory calculation for a protein in water
> (PME) and found that the LR electrostatic terms were zero. I know that the
> per-particle decomposition of the LR electrostatics is non trivial. I was
> wondering if there is a way to do it in Gromacs?
>

Was the Coul-recip term actually zero, or were you looking at Coul-LR?  The two 
terms mean very different things.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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