AMBER Archive (2008)

Subject: Re: AMBER: 3fe-4s cluster parameter file generation

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Mon Sep 15 2008 - 06:15:52 CDT

On Mon, Sep 15, 2008, moitrayee_at_mbu.iisc.ernet.in wrote:
>
> Could not find bond parameter for: FE - FE

> But the parameters that are being asked are not involved in the structure's
> connectivity at all. There is no Fe-Fe bond at all in the above-mentioned
> cluster.

How did you create the unit for the iron-sulfur cluster? You can use
the "desc" command in leap to look at the bonds that are defined. If
you don't want an Fe-Fe bond, you will have to change the way that unit
is built in the first place.

...dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu