Dear all, Im running MMPBSA.py for a receptor-ligand system where the
ligand has a chloride atom in its structure. When I run the MMPBSA.py a
received the mesage: 'bad atom type: cl'. I already search for the solution
in the amber mailing list and found that I need to add the chloride radius
to the mdread.f90, so I did it manually but it didn't work.
I also read an example to do it as a patch
(
http://archive.ambermd.org/201101/0220.html.) for a Na+ atom, but I don't
understand how I can apply it for my chloride atom. Can anyone help me to
make this patch or explain me how can I make it.
Thank you very much in advance for your help.
Regards,
Sergio Ribone.
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Received on Wed Jul 24 2013 - 09:00:02 PDT
