On Mon, May 17, 2004 at 09:40:53AM +0200, Gianluca Croce wrote:
> I'm a new user of modeller and I would like to know
> which it is the measure unit used from mod6v2 for the
> objective function? It is possible to have a correlation
> between the unit of objective function and other units
> (Kcal/mol, KJ/mol etc)?
The parameters and topologies used by Modeller for calculating the
objective function are CHARMM files, so the energy is nominally in
kcal/mol. However, the energy is strongly dependent on your choice of
restraints, and should at best be considered a 'pseudo energy'; for
example, it's probably unwise to directly compare the energies of two
different proteins.
Ben Webb, Modeller Caretaker
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