[gmx-users] hard-walls

David van der Spoel spoel at xray.bmc.uu.se
Wed Sep 18 11:06:35 CEST 2002

On Wed, 2002-09-18 at 09:41, Nguyen Hoang Phuong wrote:
> Dear All,
> I would like to do simulations wih the two hard walls located at z and z+l
> where l is the length of the box. GROMACS can do that? Otherwise does
> anyone know how to implement the hard potentials in GROMACS? Thanks for
> any suggestion.
The most physical way to do it is to construct a plane of lennard jones
particles which are then frozen. We have even used analytical
corrections for something like that (a glass surface) where we had a
layer of atoms and beyond that a continuum modeled by a LJ correction. I
don't know whether that code is still fully functional, but it is in

Check out:

Properties of adsorbed water layers and the effect of adsorbed layers on
interparticle forces by liquid bridging
Wensink EJW, Hoffmann AC, Apol MEF, Berendsen HJC
16 (19): 7392-7400 SEP 19 2000
Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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