Re: [AMBER] problem in plotting total energy graphs by perl script

From: David A Case <david.case.rutgers.edu>
Date: Tue, 22 Mar 2016 12:57:05 -0400

On Tue, Mar 22, 2016, Sehrish Naz Aijaz wrote:

> Can you please tell me the command you are suggesting because I have
> heard this command first time please guide me.

> FYI you can also use cpptraj to extract energies from MDOUT files via
> the 'readdata' command. You can then analyze the data or write it out
> into any format supported by cpptraj.

I have to exhibit some frustration here: "readdata" is in the index of the
manual, so you should be able to find it.

Even easier: type "help readdata" inside cpptraj.

Don't be afraid to experiment. Learning how to extract data from various
file formats, and to manipulate it into useful forms, like graphs, is a
general tool for scientific computation. Learning how to do this for yourself
is a valuable skill, worth more than any answer you will get from a mailing
list.

...dac


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Received on Tue Mar 22 2016 - 10:00:03 PDT
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