Re: GBIS and ABF

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Wed Mar 23 2011 - 14:17:48 CDT

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).
If you're interested I can post an example tomorrow (when I get back to
work).

Best regards,
Ajasja

On Wed, Mar 23, 2011 at 18:10, Jrme Hnin <jhenin_at_ifr88.cnrs-mrs.fr>wrote:

> >> On 3/23/2011 12:56 PM, Bjoern Olausson wrote:
> >> >
> >> > By the way:
> >> > Is it possible to pass arguments (variables) from the namd config to
> the
> >> > colvars config. Lets say I define "set A 200" in the main namd config
> >> > file can I somehow use $A in my colvars config file? Simply using $A
> >> > does not work :-(
>
> 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.
>
> Cheers,
> Jerome
>
>

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