[AMBER] Tleap parametrisation of NA+ bound proteins

From: James Starlight <jmsstarlight.gmail.com>
Date: Tue, 1 Aug 2017 15:56:25 +0200

Dear Amber users!

I need to include in a model a metal cofactor (Na+ ion) embedded
within an allosteric pocket on the protein. Here I would like to
parametrize the ion as non-bonded model.

Assuming that I know the position of the NA from a given pdb, which
parametres should I use for tleap for the parametrisation of the
complex and how I should name NA within the input pdb?

Thanks for help!


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Received on Tue Aug 01 2017 - 07:00:02 PDT
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