Re: GBIS and ABF

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Mon Mar 28 2011 - 09:56:41 CDT

On Monday 28 March 2011 15:37:36 you wrote:
> Hi,
>
> >>Sure I am interested in an elegant solution too.
>
> This is what I'm doing now:
>
> In your namd.conf file you have to add
>
> source templating.tcl
>
> Then you set the colvars config file using
>
> colvarsConfig [fill_template TEMPLATE_FILE_NAME OUT_FILE_NAME]
>
> In the template all the variables defined in the namd conf file are
> accessible and are automatically replaced (you have to prefix them with a
> $, of course). You can also use flow control statements by prefiying the
> first line with %.
>
> The necessary files can be found here:
> https://github.com/ajasja/namd_templates
>
> You can test the templating system from VMD (see test/do.test.tcl). Will
> try also to make a working example with NAMD in the near future.
>
> Best regards,
> Ajasja

Looks not that complicated.
I'll give it a try.

Thanks a lot!

Kind regards,
Bjoern

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

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