AMBER Archive (2009)
Subject: [AMBER] FE: unexpected coordination 4 - using nonstandard tree type '4'
From: ben rodriguez (bramber_at_live.com)
Hi all, I am triyng to run dynamics on a deoxy heme protein using a heme-his residue. When building the topology file I get the following message about the Fe coordination. Can anyone explain what this message means, and if this is appropriate for deoxy heme simulations. I am using ff99SB.
(FE: unexpected coordination 4 - using nonstandard tree type '4')
res total affected