Re: average or minimal energy structure for nmr structures...

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
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>

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