Re: AMBER: antechamber

From: Bill Ross <>
Date: Mon, 13 Oct 2003 17:38:24 -0700 (PDT)

> I wanted to use Amber to calculate the binding energy. I created
> topologies of ligand, receptor. When there is metal atom, leap gave
> error message like CO does not have a type. How can I define it? Thanks
> a lot for your help.

You need to create the ion as a residue. That's a general leap
task that should be covered in the manual. You will also need
to provide parameters for the atom type you assign to CO. There
used to be a page on the amber web called Deriving New Parameters,
perhaps it is still in the appendices of the manual?


Bill Ross

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Received on Tue Oct 14 2003 - 01:53:00 PDT
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