Re: [AMBER] Heme parameters

From: David A Case <>
Date: Thu, 24 Sep 2020 11:05:35 -0400

On Wed, Sep 23, 2020, Siavoush Dastmalchi wrote:
>I have problem once again with ligand in my PDB file. It is a heme group.

Antechamber is not set up for ligands that contain metals. Several
people have reported success using Since you just have a
standard heme, there are also a number of published parameter sets: try
a Google search on 'amber heme parameters' for a start.

[It would be great if someone could assemble this information into a
tutorial or something -- heme is a complex ligands, but is a pretty
common one. Collecting what is know in a single place could be a great


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Received on Thu Sep 24 2020 - 08:30:03 PDT
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