Since I was reading it this afternoon again, I cant help but suggest
to all refinement newbies and more experienced 'refiners' my favorite
read:
Acta Crystallogr D Biol Crystallogr. 2004 Dec;60(Pt 12 Pt 1):2156-68.
Epub 2004 Nov 26.
Introduction to macromolecular refinement.
Tronrud DE.
Howard Hughes Medical Institute and Institute of Molecular Biology,
University of Oregon, Eugene, OR 97403, USA. [EMAIL PROTECTED]
The process of refinement is such a large problem in function
minimization that even the computers of today cannot perform the
calculations to properly fit X-ray diffraction data. Each of the
refinement packages currently under development reduces the
difficulty of this problem by utilizing a unique combination of
targets, assumptions and optimization methods. This review summarizes
the basic methods and underlying assumptions in the commonly used
refinement packages. This information can guide the selection of a
refinement package that is best suited for a particular refinement
project.
Tassos
PS Krishna, your questions will at least be partially answered in
that; you will also see there is no simple answer before you define
your needs better.
On 24 Jul 2007, at 20:07, krish wrote:
Hello to all,
I'm a bit new to CNS. I am using CNS for rigid
body refinement but i don't know how to define domains in the input
file and also for annealated simulations which one I have to chose.
I mean either "cartesian " or "torsion" molecular dynamics.
Thanx in advance for your kind help.
Krishna Ch
PhD Student
Hannover Medical School
Hannover
