[MMTK] Determine atom position given restraints

Konrad Hinsen hinsen at cnrs-orleans.fr
Tue Oct 14 16:50:30 CEST 2003


On Monday 13 October 2003 23:41, Rocco Moretti wrote:

> I'm looking to build up atom positions within a molecule atomwise, given
> the relationships between the atoms. That is, I have a growing
> molecule/chain, and I'd like to add on another atom to it, given
> distance, angle and dihedral from three already positioned atoms. Is
> there a function in MMTK to do such a thing? Is there perhaps code in
> the hydrogen addition algorithm which I could hijack for that purpose?

No, there is no such code at the moment. It is not impossible to write either, the internal MMTK data structures were designed to permit such operations, but there is no implementation yet. For now, molecules can only be constructed from database entries.

Konrad.
 



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