[Molecularmechanics] Recommendations for object oriented approaches / UML models

[Marc Baaden]

Hi,

I hope that this message is not off-topic and that this list is not dead (last
message from February 2005?).

I was wondering whether there is any kind of standard for treating molecular systems
and molecules when it comes to object oriented approaches. I was thinking along the
lines of a generic UML model which would be applicable to any kind of object oriented
language.
As I am new to these approaches (object oriented in general and UML in particular),
I wonder whether it is better to use (if it exists) such a model
or alternatively to develop a new one more specifically tailored to a given application.

The aim of the application(s) I have in mind is to manipulate molecular data as well
as simulation output (trajectories) in various phases of preparation&setup, production and
post-production/analysis, which is why I am looking for a rather general model.

Thanks in advance for any hints,
  Marc Baaden