[gmx-developers] Geometry-dependent (non-spherically symmetric) potentials

hess at sbc.su.se hess at sbc.su.se
Tue Jan 11 17:32:43 CET 2011


Are these 3 particles completely independent or are two of the particles
somehow bound together?
In the latter case you could use and modify the generic charge group
inner loops.


> Hi,
> While I understand that all non-bonded gmx potential shapes are intended
> to be spherically symmetric, for a project of mine it would be helpful
> to be able to have a non-bonded pair potential which is
> geometry-dependent (that is, depending on the angle between 3 atoms).
> Has anything -official or unofficial- of this kind ever been attempted
> on Gromacs and, if yes, are there code examples to look at?
> Any kind of advice is welcome!
> thanks,
> Massimo
> --
> Massimo Sandal, Ph.D.
> http://devicerandom.org
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