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Re: Occupancy refinement in Refmac
- To: "Borhani, David" <borhani@sri.org>
- Subject: Re: Occupancy refinement in Refmac
- From: Eleanor Dodson <ccp4@yorvic.york.ac.uk>
- Date: Mon, 18 Jan 1999 09:27:28 GMT
- Cc: ccp4bb@dl.ac.uk
- In-Reply-To: "Borhani, David" <borhani@sri.org> "Occupancy refinement in Refmac" (Jan 15, 5:44pm)
- References: <c=US%a=_%p=Southern_Researc%l=SRINT3-990115234453Z-1598@srint3.sri.org>
- Sender: owner-ccp4bb@dl.ac.uk
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On Jan 15, 5:44pm, Borhani, David wrote:
> Subject: Occupancy refinement in Refmac
> *** For details on how to be removed from this list visit the ***
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>
> Is there a way to refine the occupancies of alternate side chain
> conformations in Refmac? (Data to 1.6 Ang.). I did not see it mentioned
> in the documentation.
>
No - you can refine B factors only..
We start at 0.5/0.5 and then look at the B factors, and ( maybe) make
adjustments.. But even at 1.6A it is a bit tricky to combine B factors AND
occupancy..
Eleanor Dodson
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Eleanor J.Dodson, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 44 49, work: +44 (1904) 43 25 65
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