Hi,
In Structures->Structures->Structure Models->Calc RMSDs asks
whether to "align" the models (superpose might be less ambiguous).
1. What method is being used here?
2. Are the stored coordinates of the "aligned" structures then transformed
into their superposed values, and is that persistent? This could be
useful for PDB deposition as e.g. ARIA does not superpose the ensembles
it writes back to a CCPN project and PDB deposition requires models of
an ensemble to be superposed.
3. Does the alignment functionality deserve a button of its own?
4. If the answer to 1 is not maximum likelihood (like theseus), is there
scope for restricting which residues are used in the aligment?
Ta,
Brian
--
Dr. Brian O. Smith ---------------------- B Smith at bio gla ac uk
Division of Molecular & Cellular Biology,
Faculty of Biomedical & Life Sciences,
Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK.
Tel: 0141 330 5167/6459/3089 Fax: 0141 330 4600
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