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

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. ___ gmx-users mailing list

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

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