VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Sun Dec 29 2013 - 03:47:35 CST

On Sun, Dec 29, 2013 at 10:39 AM, Douglas Houston
<DouglasR.Houston_at_ed.ac.uk> wrote:
> Indeed, that's what I've been doing. The question still stands, however
> (although I'm guessing the answer is "you can't").

you most certainly can. the GUI is just a Tcl/Tk script plugin, which
can be easily edited. but what would be the point? if you care so much
about performance, that you want to run in parallel, you also don't
want to have the VMD instance running and consuming resources. for the
most part, using a GUI like that, is a fast way to make beginners
produce a syntactically correct input file. for anybody beyond that
point, it is better to have running NAMD untied from VMD and to learn
how to edit configuration files with a text editor or generate them
with self-written scripts.

axel.

>
>
>
>
> Quoting Axel Kohlmeyer <akohlmey_at_gmail.com> on Wed, 25 Dec 2013 09:58:43
> +0100:
>
>> On Tue, Dec 24, 2013 at 1:13 PM, Douglas Houston
>> <DouglasR.Houston_at_ed.ac.uk> wrote:
>>>
>>> Hi,
>>>
>>> I have a question about VMD's NAMD GUI interface. When I use the "Run
>>> NAMD"
>>> button on my Windows 7 machine, a single namd2 process is spawned. Is
>>> there
>>> a way to get namd2 to run on all 4 of my processor's cores
>>> simultaneously? I
>>> understand the +p4 option needs to be used but how can I edit the command
>>> string the GUI passes to the namd2 exe?
>>
>>
>> wouldn't it be more convenient (and efficient!) to just write out the
>> .conf file and then quit VMD and run NAMD manually?
>>
>> axel.
>>
>>>
>>> cheers,
>>> _____________________________________________________
>>> Dr. Douglas R. Houston
>>> Lecturer
>>> Room 3.23
>>> Institute of Structural and Molecular Biology
>>> Michael Swann Building
>>> King's Buildings
>>> University of Edinburgh
>>> Edinburgh, EH9 3JR, UK
>>> Tel. 0131 650 7358
>>>
>>> --
>>> The University of Edinburgh is a charitable body, registered in
>>> Scotland, with registration number SC005336.
>>>
>>>
>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
>> College of Science & Technology, Temple University, Philadelphia PA, USA
>> International Centre for Theoretical Physics, Trieste. Italy.
>>
>>
>
>
>
>
> _____________________________________________________
> Dr. Douglas R. Houston
> Lecturer
> Room 3.23
> Institute of Structural and Molecular Biology
> Michael Swann Building
> King's Buildings
> University of Edinburgh
> Edinburgh, EH9 3JR, UK
> Tel. 0131 650 7358
>
> --
> The University of Edinburgh is a charitable body, registered in
> Scotland, with registration number SC005336.
>
> 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.