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!
