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gbsa.scorer() -- create a new set of physical values

This creates a new class to be used for scoring models with the GB/SA implicit solvation model. To activate scoring, you must add an instance of this class to the relevant energy_data.energy_terms list, in the same way as for user-defined energy terms (see Section 7.1.3).

library is the name of a library file containing radii and solvation parameters for all atom types. solvation_model selects which column of solvation parameters to use from this file.



Ben Webb 2008-02-01