Re: [AMBER] Problem in not defining the hybridization of a atomtype

From: David Case <>
Date: Mon, 2 Jan 2017 11:49:57 -0500

On Mon, Jan 02, 2017, A kS wrote:
> Just a silly query, what could be the role of atomic number in MD
> simulation?

It can be used to set the atomic mass; also, for qm/mm, it's used to establish
the atomic number for quantum programs (which need to know the number of


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Received on Mon Jan 02 2017 - 09:00:03 PST
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