Re: AW: Letzte Hilfe

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Tue Aug 16 2011 - 06:17:36 CDT

On Monday 15 August 2011 14:16:39 Norman Geist wrote:
> Just consult the manaul for the parameter “velocities”. You need to remove
> the setting for the initial temperature then like “temperature 310” because
> you will already read it from the velocity restart.
>
> Mit freundlichen Grüßen
>
> Norman Geist.
>
> Von: Babban Mia [mailto:babbanmia_at_gmail.com]
> Gesendet: Montag, 15. August 2011 12:00
> An: Norman Geist
> Betreff: Letzte Hilfe
>
> Hallo Norman
>
> I normally prefer python over shell when it comes to writing text files.I
> am very thankful to you for giving me the suggestions.
> I still have one small doubt though
>
Hello Babban,

just a little hint for your python script.
You might want to use a template engine.
For this simple task "string.Template()" would do the trick.
http://docs.python.org/library/string.html#template-strings

Have a look at my script to get the idea:
http://olausson.de/scriptarchive/16-modeling/98-runibverbspy

Cheers,
Bjoern

-- 
Bjoern Olausson
Martin-Luther-Universität Halle-Wittenberg 
Fachbereich Biochemie/Biotechnologie
Kurt-Mothes-Str. 3
06120 Halle/Saale
Phone: +49-345-55-24942

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