[gmx-users] Literature reading on DispCorr for energy and pressure

Thomas Piggot t.piggot at soton.ac.uk
Mon Mar 12 19:07:39 CET 2012


This paper comes to mind:

Accurate and Efficient Corrections for Missing Dispersion Interactions 
in Molecular Simulations
Shirts, Mobley, Chodera and Pande
J. Phys. Chem. B 2007, 111, 13052-13063



Andrew DeYoung wrote:
> Hi,
> Only if you have time, can you please recommend literature reading on how
> long-range dispersion corrections are computed?
> I have been using DispCorr = EnerPres for my simulations, which are in the
> NPT ensemble.  When I search through this user's list, I find frequent
> mention of the fact that DispCorr = EnerPres is useful for obtaining the
> correct system density at the end of an NPT simulation.  I have the general
> idea that dispersion correction corrects for the cut-off of the
> Lennard-Jones potential ( for example,
> http://lists.gromacs.org/pipermail/gmx-users/2003-August/006717.html ),
> which is always attractive at long range.  Perhaps this is (very roughly,
> very qualitatively) analogous to the Ewald summation, which is a sort of
> "electrostatic correction" to correct for the cut-off of the Coulomb
> interaction?
> However, I would be interested in more details about how this correction to
> the Lennard-Jones potential is accomplished, and what approximations it
> introduces and assumptions it makes.  Section 4.8 of the manual gives many
> details, but I am curious if you can recommend any review-type articles
> about this correction.
> Thank you very much for your time!
> Andrew DeYoung
> Carnegie Mellon University

Dr Thomas Piggot
University of Southampton, UK.

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