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

[Andreas Prlic]

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 <jayunit100 at gmail.com> 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
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