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.
Thanks,
Ben
(FE: unexpected coordination 4 - using nonstandard tree type '4')
(Residues lacking connect0/connect1 -
these don't have chain types marked:
res total affected
CGLY 1
NMET 1
WAT 4814
)
(no restraints)
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Received on Wed May 20 2009 - 16:41:46 PDT
