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Article ID: 549 - Last Modified:

Is there a way to add or modify OPLS parameters for metal coordination geometry?

Metal coordination is very difficult to characterize properly with MM force fields, and it isn't possible to define covalent OPLS parameters for such systems at present.

However, starting with Suite 2008, we've added a zero-order bond technology to OPLS_2005 that significantly improves the handling of metal systems. Zero-order bonds between the metal and ligating atoms (and which are added automatically by the Protein Preparation Wizard) serve to maintain the input coordination geometry via bond stretch/angle constraints and also to allow distribution of charge through the entire coordination group.

Keywords: modify, oplsaa parameters, metal co-ordination

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