[gmx-users] N-terminal and C-terminal modifications

[List User]

What is the best approach to handle N and C-terminal modifications
(e.g. formylation, chemical modification)?  Is it better to define
custom residue types or to adjust the termini database?  Thanks in
advance for your advice.
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[gmx-users] MD simulations of dipeptide in crystal lattice

[List User]

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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