[gmx-developers] ewald_geometry = 3dc

Andrew DeYoung adeyoung at andrew.cmu.edu
Mon Apr 16 20:20:44 CEST 2012


I am using Gromacs 4.5.5.  My system has a slab geometry in the xy plane, so
I am using ewald_geometry = 3dc in order to obtain a pseudo 2-D summation.  

If you have time, I have two questions about ewald_geometry = 3dc, which is
implemented in ewald_util.c (which is located in src/gmxlib):

(1) Does ewald_geometry = 3dc apply to PME electrostatics (coulombtype =
PME)?  Or does ewald_geometry = 3dc only apply to (standard, classical)
Ewald electrostatics (coulombtype = Ewald)?

(2) Does anyone know what literature paper this implementation of 3dc is
based on?  Is it based on "Ewald summation for systems with slab geometry",
Yeh, I.; Berkowitz, M. L. in J. Chem. Phys. 1999, 111, 3155-3162?

Thank you so very much for your time!

Andrew DeYoung
Carnegie Mellon University

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