> 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 THE UNITED STATES OF AMERICA -- 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
