Re: GBIS and ABF

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Mon Mar 28 2011 - 11:34:07 CDT

Oops, I meant to send this to the namd mailing list, but I sent it to
namdlist_at_gmail.com by mistake:)

Best regards,
Ajasja

On Mon, Mar 28, 2011 at 16:56, Bjoern Olausson <namdlist_at_googlemail.com>wrote:

> 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
>

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:01 CST