Re: [ccp4bb]: TLSANL query

[Garib Murshudov <garib@ysbl.york.ac.uk>]

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Hi all

S tensor does not have meaning without T and L. S can be negative as well as
positive.
T is transaltional vibration, L is librational and S is correlation between
them.

Garib

Ganapathy Sarma wrote:

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>
> Hi all,
>
> I just finished refining a structure using REFMAC with TLS. I was looking
> at the contribution of the TLS parameters using TLSANL. To check
> the contribution of each of the three parameters, I set two tensors at a
> time to zero and ran TLSANL again. In other words, the L- and S-tensors
> were set to zero and the T tensor was analyzed and so on. When the B-factors
> were plotted for the three tensors, the T- and the L-tensors look
> reasonable but the S-tensor shows negative peaks.
> Is it correct to analyze the tensors separately and if so how does one
> explain the negative B-factors for the S-tensor?
>
> Cheers,
> Ganapathy
>
> _________________________________________
>
> Ganapathy N. Sarma.
> Department of Biochemistry and Biophysics
> Oregon State University
> _________________________________________

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Garib N. Murshudov, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 62 87, work:  +44 (1904) 43 25 65
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