[gmx-users] MD simulations of dipeptide in crystal lattice

List User list.user123 at gmail.com
Sun May 7 01:11:52 CEST 2006

I would like to perform MD simulations of a small molecule (dipeptide)
in a crystal lattice, where I believe that lattice contacts may be
important for the structure and dynamics.  I assume this can be done
by simulating one or more unit cells and applying periodic boundary
conditions, but I don't find any examples of this.  Is there a
tutorial which illustrates how crystal symmetry can be included in
these simulations?  I would appreciate any help, pointers, or advice
that you can provide.

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