Analyse TLS parameters

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Main Page - Using the CCP4 software - Refinement with CCP4 - Analyse TLS parameters

This task provides various analyses of TLS parameters, such as might have been obtained from a TLS refinement in Refmac. It will also generate anisotropic U parameters from the input TLS parameters and include them in the XYZOUT file, which can then be visualised in an appropriate graphics program (such as CCP4mg or Coot). It is important to remember that the U values have been derived from TLS rather than being refined independently.

By default, the derived anisotropic U parameters and the B factors contained on the ATOM lines include both the contribution from the TLS parameters and the contribution of the input residual B factors. Using the pull-down menu in the protocol folder, one or other of these contributions can be selected on its own.

The task also has an option to output a file containing the TLS axes in a format suitable for display in Molscript or in mmCIF format. The latter can be imported into the CCP4 Molecular Graphics package for display.

Finally, the folder Other options contains an option for a detailed analysis of derived U values. This is useful if you have MAKE_U_POSITIVE warnings in Refmac5 - this will tell you which atoms are generating these warnings.

See program documentation: Tlsanl.