[AMBER] Constant pH with ligand

From: Nicole Ippolito <ippolito.nicole89.gmail.com>
Date: Tue, 15 Oct 2013 16:55:52 -0500


I am running constant pH on a system have substrates in the active site.
Running the Apo structure was very straight forward but when running tleap
with the substrates and the enzyme it does not recognize the atom type of
the substrates. I think I need to go about setting up a topology file for
the substrates, but I am not sure how I should do this. Is it done in a
similar fashion as a regular MD run or is it a keyword in the tleap.infile?

Nicole Ippolito
Auburn University
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Received on Tue Oct 15 2013 - 15:00:02 PDT
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