RE: Returning energy values from .log file.

From: Radak, Brian K (bradak_at_anl.gov)
Date: Wed Dec 07 2016 - 15:19:49 CST

After seeing your original post, I actually just posted my own solution to this on github:

https://github.com/radakb/pynamd

I made a flexible (and fairly robust) parser for NAMD log files in python/numpy. You can do something like the following:

>>> import pynamd
>>> mylog = pynamd.NamdLog('myoutput.log')
>>> mylog.energy['TOTAL']

I've used this quite a few times to build specialized analysis script. It's definitely been more useful than grep/awk, although that works in about 90% of cases.

HTH,
Brian

Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory

9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak_at_anl.gov

________________________________________
From: owner-namd-l_at_ks.uiuc.edu [owner-namd-l_at_ks.uiuc.edu] on behalf of Ajasja Ljubeti [ajasja.ljubetic_at_gmail.com]
Sent: Wednesday, December 07, 2016 2:41 PM
To: namd-l; matthew reeves
Subject: Re: namd-l: Returning energy values from .log file.

Hi,

We just answered this 9 days ago
<https://www-s.ks.uiuc.edu/Research/namd/mailing_list/namd-l.2015-2016/2506.html>

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