Re: [AMBER] Analyze properties of in parallel MD

From: Jason Swails <>
Date: Fri, 27 Jun 2014 11:41:38 -0400

On Fri, 2014-06-27 at 11:09 -0400, Brian Radak wrote:
> If I understand correctly, these are multiple mdout files in sequence? The
> program is more modern and flexible than the old perl
> scripts and very good for multiple files. It stores and plots any and all
> fields in the mdout file (including the instantaneous temperature).
> It is worth mentioning that the program requires some additional 3rd party
> python modules that you may not already have installed (gtk or something).
> You can also write your own scripts using the modules in
> "$AMBERHOME/bin/mdoutanalyzer" if you are somewhat adept with python.

Just to supplement, instructions for using can be
found here:

Prerequisites are numpy, matplotlib, and Tkinter.

I believe process_mdout.perl can also take a number of mdout files as

process_mdout.perl <mdout1> <mdout2> <mdout3> ...


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Fri Jun 27 2014 - 09:00:02 PDT
Custom Search