Vellieux Frederic wrote:
Hi,
No such thing as a stupid question. If the resolution is sufficient,
arp_warp does a good job. But it is a reconstruction and REFINEMENT
program. But checking the proper packing (that there are indeed contacts
in the 3 dimensions of space to form the crystal): takes only 10 seconds
using a graphics program, so there is no need to automate that.
Well, if my colleague sends you his 300,000 computer-generated models
to use in MR, I am sure you will like to automate the job. ;)
> And
trying to do everything completely automatically (without any human
intervention and checks) can lead to big problems (for example if the
space group has been wrongly assigned). You may end up publishing a
wrong structure if you rely entirely on totally automated
crystallographic software without checking anything.
Sure, an expert is always useful to check things at some moment.
And, I also agree that things made only "in the computer" have
to be checked using some experimental data in order to be relied on.
Francois.
Fred.
Francois Berenger wrote:
Hello,
I am not a crystallographer, so I will ask
a maybe stupid question.
When you say "After molecular replacement you should check the result
with the model building program of your choice and correct as many
errors as possible before running a refinement program."
Can this step be automated in some way (without any
human intervention)?
Are there programs to do this?
I am interested even if some program does only one part of the job.
Thanks a lot,
Francois.
