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

ms devicerandom at gmail.com
Tue Jan 11 17:49:47 CET 2011

On 11/01/11 16:32, hess at sbc.su.se wrote:
> Hi,
> 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.

Latter case. Thanks for the suggestion -can you elaborate on this, just 
to help me understanding why and how this is a viable opportunity? :) 


> Berk
>> 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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Massimo Sandal, Ph.D.

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