Alejandro Buschiazzo wrote:
> Dear all,
>
> I know this can be done with any statistics program, or even by
> hand....but, just for practical reasons and having to deal with a bunch
> of pdb's, is there any (CCP4...or eventually other) program containing
> an embedded feature to calculate the best straight line fitting into a
> chosen set of atomic coordinates?
I am not sure this is the best tool for the job, but I guess
gnuplot can do this.
> I also need to keep the information of the calculated vectors in a
> consistent, comparable way (wrt an orthogonal 3D reference, such as a
> reference unit cell)
>
> Thanks for any help!
>
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