[gmx-developers] atomtype-specific forces

Leo leonardo.garma at gmail.com
Mon Dec 13 12:28:37 CET 2010


I am trying to implement a new non-bonded interaction in GROMACS that should
only be applied to certain atom types.
I already figured out how to modify the existing interactions and how to
implement new forces, but I still don't know how to apply them only to a
specific atom type. The t_mdatoms struct doesn't seem to include any
atomnames or atomtypes variables, so I was wondering if I should include one
(just copying it from t_atoms, in the same way as all the other variables
are copied in the atoms2md() function) and use it to restrict the
application of the new forces based on the atomtypes/names.
It looks a bit complicated to handle the problem this way, so could you
think of a better solution (e.g. using the parameters already available in
the t_mdatoms struct)?

Leonardo Garma
Graduate Student
University of Oulu
Biochemistry Department
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