Re: Average energy in NAMD

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Sun Jun 01 2008 - 18:06:29 CDT

You could use NAMD Energy to output the relevant values to a file and
then use any of a variety of scripting methods (tcl, perl, awk, etc.)
to average them, or even a program like Excel.

See here: http://www.ks.uiuc.edu/Research/vmd/plugins/namdenergy/

On Jun 1, 2008, at 4:31 PM, feng jack wrote:

> Hi, all,
> I am new NAMD guy. I have some questiones about average energy:
> There are three energy items in the standard output files:
> TOTAL, TOTAL2
> and TOTAL3, it seems that all of them are current energy rather
> than average
> energy. How can I obtain the average energy (e.g, if I want to
> obtain the
> average energy in the last 200000 steps)?
> Thank you for your patient.
>
> Best,
> Jack
>
>

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