AMBER Archive (2004)

Subject: Re: AMBER: Heme parameters

From: David A. Case (
Date: Tue Jun 01 2004 - 14:20:56 CDT

On Tue, Jun 01, 2004, Gustavo Pierdominici Sottile wrote:

> I am looking for heme parameters appropriate for a
> five-coordinate(deoxy) heme and others appropiate for
> a six-coordinate (ligand bound) myoglobin. Are there two different set of
> parameters for the five-coordinate and six-coordinate situations?.
> Since I found almost all the articles using the CHARMM heme parameters,
> I would also like to know if the AMBER heme parameters were also
> extensively used.

There are some (old!) values that you could use to get started in
$AMBERHOME/dat/contrib/heme. These are also available at

But some heme protein expert should really do an updated job here!


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to