[gmx-developers] Wall Potential

Huey Ling Tan huelyn at gmail.com
Tue Oct 9 11:27:39 CEST 2007

Hi all,

I am trying to simulate multiple (2 or 3) tetrapeptides in a cage with

However, I would like to constrain the peptides to the centre of the box by
enforcing a wall potential in which each of the atoms of the peptide feels a
repulsive potential with respect to the edge of the box (or a spherical

I am wondering is Gromacs able to perform simulations with such conditions?
Any other alternative suggestions with similar functions are greatly

Many thanks.

Best regards,
Huey Ling
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