AMBER Archive (2008)

Subject: Re: AMBER: About reading in heme and CO molecule together with myoglobin

From: David A. Case (case_at_scripps.edu)
Date: Mon May 05 2008 - 18:51:44 CDT

On Mon, May 05, 2008, Yang, Lee-Wei wrote:
>
> I had technical difficulty to read in the CO molecule by tleap.

You have to define a leap library file (either lib or prepi) that defines
a CO diatomic molecule, with the proper atom names and types defined there.

Tutorial A1 at http://ambermd.org gives an illustration of how this is done.

...good luck...dac

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