Hi Jay, You could calculate average coordinates and RMSD with BioJava. However in terms of energy calculations BioJava can't do much so far...
Andreas On Mon, Feb 7, 2011 at 10:44 AM, Jay Vyas <[email protected]> wrote: > 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 > _______________________________________________ > Biojava-l mailing list - [email protected] > http://lists.open-bio.org/mailman/listinfo/biojava-l > _______________________________________________ Biojava-l mailing list - [email protected] http://lists.open-bio.org/mailman/listinfo/biojava-l
