I agree with James and for the record, the function that it seem to me
that you want is
set_residue_to_rotamer_name(imol, chain_id, res_no, ins_code, alt_conf,
rotamer_name)
Paul.
To unsubscribe from the CCP4BB list,
Hi Nick,
This would probably be a better question for the CCPBioSim mailing list:
ccpbio...@jiscmail.ac.uk
There are several free energy simulation methods including alchemical ones that
may help with mutations. Perhaps some docking-based approaches may be useful
too.
Best wishes
James
Hi all,
I answered/thanked Pavel privately for the more involving and expansive
learning advice on getting better acquainted with cctbx.
coot without the gui - scripting: I imagined that, after all, in
general, underlying gui commands are the modules with their
parameters/input data and
Just a reminder - the registration to this course is open till *29
February.*
Dear colleagues,
The registration to a specialized course - Basic level school of MOSBRI is
open.
Find all the relevant details on this page
https://www.mosbri.eu/training/basic-level-schools/bls2/
This basic-level
Hi Carlos,
In a practical setting you don't have to be very purist. The memory with
respect to the reflection data is lost if you refine to convergence. Now there
was are recent discussion on refinement convergence and again you can be quite
purist here. However, if you go through a few cycles
Dear Patrick,
Thank you for the suggestions and for the detailed the statistics!!
Regards
Kavya
On 2024-02-06 23:06, Patrick Shaw Stewart wrote:
> Hi Kavya
>
> 1. Make a seed stock from the globules or anything else that you think might
> be crystalline, and recreen. In other words,
Post-doctoral and staff positions are open for structural studies of AAV, the
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Hello!
I have to admit my maths is a bit lazy, but this discussion got me stitched
up, because of a point I believe has not been addressed: the Rfree flags.
I've been trained to import Rfree flags whenever the crystals have the same
space group and similar cell dimensions to the search model for
