Hello,
I have used MCPB tool to parameterize my heme in presence of ligand but I could not use the same tool to parameterize it in the form of compound I where there is a bound oxygen to the iron center! I tried to treat this oxygen as a separate ligand but encountered errors in its parameterization.
If any one could provide my with a solution or suggest a more appropiate way to handle it it will be much appreciated.
​Sincerely,
Mohamed M. Aboelnga, PhD
Horizon Postdoctoral Fellow
Centre for Research in Molecular Modeling (CERMM)
Department of Chemistry and Biochemistry
Concordia University, Montreal, Quebec, CANADA
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Received on Sun Aug 23 2020 - 09:00:03 PDT
