[gmx-users] Resources on simulation walls

Andrew DeYoung adeyoung at andrew.cmu.edu
Sat Mar 10 17:46:02 CET 2012


Only if you have time, do you know of any resources that explain the concept
of a Gromacs wall, which seems related to 2-D Ewald summation?  In the
Gromacs 4.5.4 manual, the parameters related to walls are described on page
182, and also on http://manual.gromacs.org/current/online/mdp_opt.html#walls
.  But do you know of any general explanations, books, or literature papers
that would help me to understand what a wall does and why and when I need to
use them?  I cannot seem to find them discussed in the main Gromacs papers (
http://www.gromacs.org/Documentation/Gromacs_papers ).  

Also, is there another name for a simulation wall?  When I use Google to
search for "MD simulation wall", it is not clear that I am looking for the
correct thing.  

Thanks so much for your time.

Andrew DeYoung
Carnegie Mellon University

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