Re: [AMBER] Help on MMPBSA script

From: Jason Swails <>
Date: Tue, 24 Sep 2013 10:35:53 -0400

On Tue, Sep 24, 2013 at 8:59 AM, R R S Pissurlenkar

> Hello
> I have carried out a simulation on a protein ligand complex with Zn metal
> using the parameters by Yuan-Ping Pang. However when I want to compute the
> binding energy using MMPBSA script, I get an error saying Zn element

A couple pieces of advice:

1) Search the web for your question. Take the exact error message and put
it into Google (or whatever other search engine you like), and see if any
of the search results contain potential solutions to your problem. You are
definitely not the first person to have problems with Zinc-containing
enzymes with MM/PBSA.

2) When asking for help, give as much information as possible. We have no
way of helping based on the information you gave since we do not know what
you did or what the actual output was. We need to know the exact input you
used (as well as the program you used and the version of that program) as
well as the exact output that you received.

Good luck,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Tue Sep 24 2013 - 08:00:02 PDT
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