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Theory of TNT Refinement

The TNT package uses gradient descent methods to optimize the parameters of the molecular model. For methods of this type the structure of a cycle of refinement is the same regardless of the particular method used (Agarwal, R.C., Acta Cryst. (1978). A34, 791-809). Think of each parameter of the model as a component of a very long vector. First a new vector is chosen to add to the original vector, this is the shift vector. Only a fraction of this vector, however, is to be added. The second part of each cycle is to determine how much.

If the model vector is called tex2html_wrap_inline1458 and the shift vector tex2html_wrap_inline1460 , the new model vector tex2html_wrap_inline1462 is

displaymath1464

where tex2html_wrap_inline1466 is the fraction of the shift to be applied. The two steps of a cycle of refinement are first to calculate tex2html_wrap_inline1460 and then to determine tex2html_wrap_inline1466 . The different minimization methods available in TNT alter how tex2html_wrap_inline1460 is calculated. The calculation of tex2html_wrap_inline1466 is always done the same way.





Dale Edwin Tronrud
Thu Jul 6 23:24:57 PDT 2000