[MMTK] Determine atom position given restraints

Rocco Moretti roccomoretti at hotpop.com
Mon Oct 13 17:41:30 CEST 2003


Hello all,

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?

Thanks,
-Rocco





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