[gmx-users] How to confine a protein in a box?

Suman Chakrabarty suman at sscu.iisc.ernet.in
Tue Oct 14 17:58:12 CEST 2008

Jochen Hub wrote:
> Lee Soin wrote:
>> Hello, all! I intend to simulate a protein confined in a box. Can anybody
>> tell me how to define a boundary, or a wall, in GROMACS? Thanks!
> As far as I know Berk has implemented walls in gromacs 4.0. Check the
> new mdp options. Are you sure that you do not want to use peridic
> boundary conditions?

Actually it would be nice to have all such new features included in the
Release Notes : http://www.gromacs.org/content/view/181/132/

Even if the wall feature is present in Gromacs 4.0, it is not there in
the "New features" list!


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