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

Andrew DeYoung adeyoung at andrew.cmu.edu
Mon Mar 12 19:00:50 CET 2012


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

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

More information about the gromacs.org_gmx-users mailing list