Hi
I'm trying to apply symmetry operations to a pdb file, to generate
shifted copies of the molecule.
This is the crystal info in the pdb file:
CRYST1 39.970 26.950 677.900 89.24 94.59 105.58 P 1
2
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 0.025019 0.006976 0.002068 0.00000
SCALE2 0.000000 0.038521 0.000330 0.00000
SCALE3 0.000000 0.000000 0.001480 0.00000
The same file says that to replicate the molecule, these translations
must be used: -1, 0,-1; -2, 0,-2; etc.
So I tried loading the model several times (a great recent hint by
Bob) using "load files" and then use "translateSelected" on each
model.
However, I am not getting the positions I expected.
I think I may be missing something; is there a chance that I am doing
the translation along the coordinate axes instead of along the
symmetry axes? (unit cell edges). Not sure, as I have no experience
in crystallography.
The news sectio says that from 11.0 arbitrary space groups and unit
cells may be defined for any model from any file format. I think this
is what I need, but don't know how to do it. How to make Jmol use the
crystal info in the pdb?
Any help will be welcome.
-------------------------------------------------------------------------
This SF.net email is sponsored by: Microsoft
Defy all challenges. Microsoft(R) Visual Studio 2008.
http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
