Hi all, I am trying to simulate multiple (2 or 3) tetrapeptides in a cage with Gromacs.
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 cage). I am wondering is Gromacs able to perform simulations with such conditions? Any other alternative suggestions with similar functions are greatly appreciated. Many thanks. -- Best regards, Huey Ling
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