Hi Ben,
All copies created by multiplying cell dimensions will act exactly same as the
original one, mathematically exactly. Nick’s approach is better. Something
similar to what Nick said was published around 2002-2003. I was reviewing it. I
did not understand then what the author was trying
Hi,
Probably a stupid question.
Could you multiply a, b and c cell dimensions by 2 or 3 (to give 8 or 27
structures) and restrain well defined parts of structure to be ‘identical’ ? To
give you a more NMR like chemically sensible ensemble of structures?
Ben
> On 18 Mar 2023, at 12:04, Helen
Not stupid, but essentially the same as modelling alt confs, though would
probably give more overfitting. Alt confs can easily be converted to an
ensemble (if done properly…).
Thanks,
Nick
———
Nicholas Pearce
Assistant Professor in Bioinformatics & DDLS Fellow
Linköping University
Sweden
I'm going to dive back in here again to expand this discussion.
Whether this diversion clarifies or obscures issues surrounding the
"crystallographers' dilemma" I'll leave for others to decide.
There is currently considerable discussion, among people who care
about cell phone cameras,
Models for crystallography have two purposes: refinement and
interpretation. Here these two purposes are in conflict. Neither case is
handled well by either trim or not trim scenario, but trimming results
in a deficit for refinement and not-trimming results in a deficit for
interpretation.
