From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Wed Dec 09 2015 - 11:47:57 CST
Hi Jinxia,
Look through the NAMD tutorial. It explains how to use the grep/awk command
to get the information you need from your NAMD log file. Specifically, note
that the lines containing these information always starts with the keyword
"ENERGY". The line starting with "ETITLE" will tell you the order in which
the quantities are printed, so you will know which column(s) you need.
Hope this helps,
Chitrak.
On Wed, Dec 9, 2015 at 12:39 PM, Deng, Jinxia (Nancy) <
jinxianancy.deng_at_zoetis.com> wrote:
> Dear users,
>
>
>
> I am fairly new to use NAMD, and wonder how to get energy profile in a
> separate output file during time course. Currently, it seems everything
> just print out on the screen or in a directed output file which has many
> other information as well…
>
>
>
> Thanks and looking forward to hearing from you.
>
>
>
> Nancy
>
>
>
> *Nancy Deng, Ph.D. *| Principal Scientist, Computational Chemistry &
> Molecular Modeling
>
> Zoetis Inc| Global Therapeutics Research | 333 Portage Street, Kalamazoo,
> MI 49007
>
> Office:* 2693599121 <2693599121> | jinxianancy.deng_at_zoetis.com
> <jinxianancy.deng_at_zoetis.com>*
>
>
>
>
>
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