[gmx-users] Re: are wall atoms virtual ?

Dr. Vitaly Chaban vvchaban at gmail.com
Thu Nov 1 20:27:53 CET 2012

> I have defined the wall by adding nwall option in my mdp file, I didn't
> name it as 'carbon wall'. I just use this name to refer to this wall in
> discussions
> Do you have any documentation or tutorial regarding implementation of
> walls, I am in a great need of one as i am new to gromacs

1. Official gromacs manual should cover the nwall function.

2. nwall is not atom-by-atom wall, it is a reflective potential.
Although you do not see it, it is still in your box ... and maybe does
not see you as well...

Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark

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