Re: namddat not working

From: Cameron Mura (cmura_at_mccammon.ucsd.edu)
Date: Tue May 24 2005 - 17:30:33 CDT

Hi Leonardo,
Try removing the second 'grep' in line 126 by changing this:

> grep '^ENERGY:' $argv | grep -v '[a-z]' | awk "$prog" > $tmpfile

to this:

> grep '^ENERGY:' $argv | awk "$prog" > $tmpfile

Good luck,
Cam.

=== Leonardo Sepulveda Durán wrote (on 05/24/2005 02:34 PM): ===

>Hello people!!!
>
>I have done some simulations with namd and I wanted to extract basic
>features from it. I Read a suitable way for it is using "namddat". I
>downloaded it from
>
>http://www.ks.uiuc.edu/Research/namd/utilities/namddat.
>
>When I used it on a bash shell it give me the following output
>
>[leonardo_at_rna1 NVT]$ namddat
>Usage: /home/leonardo/LEONARDO/SCRIPTS/NAMD/namddat [zero] [diff]
>[<yfield> [<yfield> ...] [vs <xfield>]] <file>
>[leonardo_at_rna1 NVT]$ namddat TEMP nvt.log
>ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC
>TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG
>GPRESSAVG
>Calculating average of TEMP
>[leonardo_at_rna1 NVT]$ more data.dat
>TS TEMP
>
>So, the time series is not constructed. Only Headers are printed. Does
>someone knows where the problem is????
>
>Gracias
>~~~~~~~~~~~~~~~~~~~~~~~~~
>Leonardo Andres Sepúlveda Durán
> Graduado de Bioquimica
> Universidad de Chile
>~~~~~~~~~~~~~~~~~~~~~~~~~
>
>
>

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