- Ian
> -Original Message-
> From: owner-ccp...@jiscmail.ac.uk [mailto:owner-ccp...@jiscmail.ac.uk]
On
> Behalf Of James Holton
> Sent: 26 March 2009 01:08
> To: Kristof Van Hecke
> Cc: CCP4BB@jiscmail.ac.uk
> Subject: Re: [ccp4bb] Structure idealisation Refmac_5.5.0072
>
&
Kristof Van Hecke wrote:
I want to optimize a DNA-helix with the function "Structure
idealisation" in Refmac_5.5.00782 (CCP4_6.1.1).
My question, is this performing just a geometry optimization (against
a library), or is there also an energy-optimization of some kind
involved,..?
What's the di
Dear Ian,
If one has sufficiently high resolution data, full matrix
refinement with SHELXL might be the best way to get real
convergence. The installation of the program also
converges faster (zero dependence!).
Best wishes, George
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
Uni
Hi Kristof
The trivial, and it turns out only, answer is "as many as it takes to
converge". Unfortunately for everyone carrying out optimisations, or
indeed almost any kind of computation, Alan Turing proved (1936) -
Google for "Turing halting problem" - that a general algorithm to solve
the halt
Dear,
I want to optimize a DNA-helix with the function "Structure
idealisation" in Refmac_5.5.00782 (CCP4_6.1.1).
My question, is this performing just a geometry optimization (against
a library), or is there also an energy-optimization of some kind
involved,..?
And according to the number
