AMBER Archive (2006)

Subject: AMBER: Having trouble getting Iron parameters for QM/MM

From: zachary hartman (deadally_at_hotmail.com)
Date: Thu Jun 29 2006 - 14:23:06 CDT

We're running AMBER 9 on SGI Fuels, and we've exhausted as many methods as
we could find, but none listed iron as a compatible atom type for the
calculation of QM/MM through sander.

Our iron is the central atom of a heme in a +3 oxidation state. Is anybody
able to give us parameters and/or advice for where to place these
parameters?

Or if you could tell us how to calculate the parameters for ourselves, that
would be wonderful, also!

Thank you very much,

Zach Hartman

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu