[gmx-users] Re: Resources on simulation walls

Dr. Vitaly V. Chaban vvchaban at gmail.com
Sun Mar 11 00:00:23 CET 2012

> Hi,
> 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.

If I recollect correctly, the gromacs wall provides elastic collision
for the particles approaching it.

There was some discussion of this matter in this list around
February-March, 2009, browse archives...

Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
Univ. Rochester, Rochester, New York 14627-0216

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