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Dear All,
I have a basic question related to charge transfer among molecules:
Let's assume there are two pairs of molecules.
Mol A and Mol B, Mol C and Mol D
Using QM calculations, the total charge on these molecules is calculated;
those are (assume units as e-)
Mol A (0.0 e-) Mol B(-0.5 e-)
Dear Alisia
I assume you have read the documentation at
https://www.ccp4.ac.uk/html/scaleit.html
in particular the comment "Note that there is no unique solution to the problem
of scaling together two different data sets. “
The program was written (a long time ago) to scale a heavy-atom deriva
Hello, scaleit is for derivative-to-native scaling whereas the Fox and Holmes
method is generally for batch scaling and merging, as done, for example, by
scala and its successors, but it is all non-linear least squares, so the
methods will be fundamentally the same. Hope this helps a bit, Jon.C.
[Posted on behalf of Robert Deller UKRI-MRC]
The MRC Data Science Strategic Advisory Group and BBSRC Transformative
Technologies Strategy Advisory Panel have founded a task force to better
understand the computing needs, including the associated training/skills,
software and services, of the r
