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

ms devicerandom at gmail.com
Tue Jan 11 17:27:32 CET 2011


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!


Massimo Sandal, Ph.D.

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