AW: Extract KE, PE and total energy from log file

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Mon Nov 04 2013 - 01:13:05 CST

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Try learning a scripting language very quickly. Afterwards you will be able
to answer most of your question yourself and be better able to understand
how things work actually. For now, xmgrace has an option for running
averages with a block size what might to what you need. Before, you need a
two columned file of course. Anyway, you won't get far in computer
simulations without any scripting knowledge.

Norman Geist.

Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
von Mihaela Drenscko
Gesendet: Samstag, 2. November 2013 23:49
An: namd-l_at_ks.uiuc.edu
Betreff: Re: namd-l: Extract KE, PE and total energy from log file

Hi,

Also, how do I calculate block averages for KE, PE and total energy, once I
extracted them from the log file?

Thank you,

Mihaela

On Thu, Oct 31, 2013 at 4:15 PM, Mihaela Drenscko <quo.physics_at_gmail.com>
wrote:

Hi,

How do I extract KE, PE and total energy from log file and plot them versus
time?

Thank you,

Mihaela

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