AMBER Archive (2007)

Subject: AMBER: Fe bonds in HEME !

From: Pradipta Bandyopadhyay (pradipta_b_at_mail.jnu.ac.in)
Date: Mon Nov 05 2007 - 05:50:58 CST

Hello,

  Sorry, not really an AMBER question. My protein has a Heme. The Fe in Heme makes 6 coordination bonds. I want to keep Fe unbound in my simulation i.e. without forming any bond (since, these 6 are not covalent bonds). Has anybody tried something like this (as opposed to forming 6 bonds with Fe)? Is it a reasonable thing to do?

thanks a lot.

  Pradipta
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