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 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
