Dear All,
I am trying to use Heme parameters/atom types given in this
paper.<
http://onlinelibrary.wiley.com/doi/10.1002/jcc.21922/abstract>
Authors have given mol2 and frcmod for Heme (in supporting info). But to
generate suitable prmtop and inpcrd files we need both prepin and frcmod
files.
So my question is how can I use this mol2 file which has charges and atom
types to generate prepin file? I guess antechamber is not useful here as it
will calculate charges and redefine atom types. Authors have also given
mol2/frcmod file for Cys ligand of the Heme. Should I rename this ligand to
"CYP" in the pdb as in their mol2 file.
Please suggest.
Your advice is appreciated in advance.
Thank you.
--
With regards
Dr. Dixit Vaibhav Anil (Dr. D.S.Kothari Fellow)
Department of Inogranic and Physical Chemistry
Indian Institute of Science (IISc), Bangalore-560012
Karnataka.
Phone (Mobile): +919915214408, +91-7709129400.
E-mail: vaibhavadixit.gmail.com
http://www.iisc.ernet.in/
<http://www.niper.nic.in>
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Received on Sun Mar 10 2013 - 03:30:03 PDT
