[gmx-users] Literature reading on DispCorr for energy and pressure
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,
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!
Carnegie Mellon University
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