Hi,
I am working with a zinc metalloprotease and have used the bonded model in MCPB.py with the empirical method for force constant calculation. Chgmod B was used for the charges. In the amber tutorial it just mentions that the empirical method was developed by the Merz group and is only available for Zn. Could anyone provide me with some more information regarding the method and how it compares to the seminario approach in terms of accuracy.
Kind regards
Lizelle Lubbe
PhD Chemical Biology candidate
University of Cape Town
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Received on Mon Jul 24 2017 - 05:00:03 PDT
