[Biojava-l] average or minimal energy structure for nmr structures...

[Jay Vyas]

Hi guys : Does anybody know a simple biojava way to calculate an average
structure, or alternatively, find the lowest energy structure from an nmr
structure with multiple models  ?
Im doing it using a set of nested for loops... I thought maybe there might
be support in the api.


  for(Group g1 : c.getAtomGroups())

for(Atom a1 : g1.getAtoms())

{

                       float xAvg,yAvg,zAvg;

for(int i = 0 ; i < s.nrModels(); i++)

{

                             ///etc....

}



}

-- 
Jay Vyas
MMSB/UCHC