Gregory M. F. Watson wrote:
>> I have
> the pdb coordinate file (1RSC) for RubisCO. This file includes the
> coordinates for a large (L) and a small (S) subunit. Various
> transformation matrices are included in the pdb ...
> My understanding is that Quanta can
> handle these transformations and generate the desired multimeric
> structures ...
One reason you can't find anything in the QUANTA documentation about
this is because QUANTA can't do it directly unless the other subunit can
be generated by a crystallographic symmetry operation (based on my own
experience, I'd say this is very seldom the case with PDB files; they're
almost always related by noncrystallographic symmetry). You also have
to have the crystal modelling option, which is not part of the basic
However, it's a common thing to want to do, so I wrote a little CHARMm
script a while back to handle it. You set a few CHARMm variables to
tell it what the MATRIX records say, and then stream the script to
transform the coordinates. It doesn't actually generate a copy, but you
can write out the new coordinates and then read both molecules into
QUANTA to make the dimer (or more-mer, but then you need to run the
script once for each transformation matrix).
You can get the script from MSI's web site; look at
http://www.msi.com/support/ssb/9412.html in the "Scientific Support
Solutions" section, or by anonymous FTP at
Dr. Robert B. Funchess bobf at msi.com
Senior Scientist, Scientific Support Voice (619) 458-9990 x738
Molecular Simulations Inc. FAX (619) 458-0431
9685 Scranton Road
San Diego, CA 92121-3752 http://www.msi.com/
unless stated otherwise, everything in the above message is personal opinion
and nothing in it is an official statement of molecular simulations inc.