Re: GBIS and ABF

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Mon Mar 28 2011 - 02:45:46 CDT

On Wednesday 23 March 2011 18:10:15 Jérôme Hénin wrote:
> I recommend some Tcl magic for this, i.e. writing a "template" colvars
> config file containing macros: keywords that need to be substituted
> with values. Then in the NAMD config file, some Tcl procedure could be
> called to read the template, perform macro substitution (using regsub)
> and write a final colvars config file, which is passed to NAMD.
>
Okay, thats pretty much the same what I do with Python and the template
module. But since I am not as skilled in TCL as in Python I didn't know about
this feature in TCL. But I am _slowly_ getting more and more used to TCL.

On Wednesday 23 March 2011 20:17:48 Ajasja Ljubetič wrote:
> Hi Bjoern,
>
> For a quick and dirty solution see
> http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/13490.html
> <http://www.ks.uiuc.edu/Research/namd/mailing_list/namd-l/13490.html>In
> the meantime have also devised a bit more elegant solution (one that can
> also use TCL's flow control).
>
Sweet, that will do the trick for me (just replacing one variable).

> If you're interested I can post an example tomorrow (when I get back to
> work).
>
Sure I am interested in an elegant solution too.

Thanks a lot for your suggestions.

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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