[gmx-users] Fwd: charges,resonance and electrostatics

Justin A. Lemkul jalemkul at vt.edu
Wed Sep 24 15:38:50 CEST 2008

Omer Markovitch wrote:
>         There is no non-bonded interaction between these two oxygens,
>         unless you are using an Urey-Bradley potential for the angle,
>         like in the CHARMM force field. Most (if not all) of the
>         standard force fields in Gromacs treat the interaction of these
>         oxygens within an angle definition, which is a bonded term.
>         -Justin
> So no coloumb law between the two oxygens?  10x, Omer.

Right, 1-3 interactions are accounted for within bonded (angle) definitions, 
unless you are applying an Urey-Bradley potential.


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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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