Re: GBIS and ABF

From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Mon Mar 28 2011 - 10:09:55 CDT

Hi Asjasja, can you post your Tcl example on namd-l as well? Lots of users
would be potentially interested.

Giacomo

---- ----
  Dr. Giacomo Fiorin
  ICMS - Institute for Computational Molecular Science - Temple University
  1900 N 12 th Street, Philadelphia, PA 19122
  giacomo.fiorin_at_temple.edu
---- ----

On Wed, Mar 23, 2011 at 3:17 PM, Ajasja Ljubetič
<ajasja.ljubetic_at_gmail.com>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).
> 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, Jérôme Hénin <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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