Thank you Francois,
yes, indeed, gnuplot would do the job : what I am looking for is some
type of tool in a program already designed to handle PDBs (so you can go
easily and look at which atoms you're selecting, save vector coordinates
with reference to selected unit cell parameters, etc)
does the LS_plane command in moleman2 give this info implicitly? (it
probably does, since it outputs the LSQ plane...but I can't figure out
how to define the best line from there...)
Any help appreciated!
alejandro
Francois Berenger wrote:
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!
--
Alejandro Buschiazzo, PhD
Research Scientist
Laboratory of Protein Crystallography
Pasteur Institute of Montevideo
Mataojo 2020
Montevideo 11400
URUGUAY
Phone: +5982 5220910 int. 120
Fax: +5982 5224185
