[gmx-users] interface

[Christopher Yip]

That's a good point...

Python should be more portable - I was also thinking (ugh) of a TCL/TK  
widget -

Pymol works great under OS X/Windows, etc.. and uses Python so that  
there's precedence there in terms of using that scripting approach.    
You just lose that nice "Aqua" look ;-)... We're also playing around  
with the idea of a web-based interface to a server that then submits  
the job to our cluster. The user then doesn't need to know what system  
they are running on - just how to fill in a form over the web.

Chris.



On Friday, June 27, 2003, at 07:37 AM, David wrote:

> On Fri, 2003-06-27 at 13:25, Christopher Yip wrote:
>> I started to write up a GUI for the Apple side of things (under OS X)
>> using AppleScript Studio (basically a GUI wrapper around various do
>> shell script calls). It was actually quite nice to be able to simply
>> click to open up your file browser, select force field options, etc...
>> I only got as far as creating the solvent box... Need to do some more
>> work on it.
>
> The reason I have never really done it (beyond the simple Motif stuff
> which was *only* 1 month of programming) is that there is nothing  
> really
> portable. Now that apple is going the KDE way (or so it seems with the
> Safari browser) we could at least try to get something working on both
> Mac OS X and Linux (everything else will become obsolete anyway). Is  
> the
> applescript stuff any portable? I was actually more thinking about
> Python, which may not be as pretty but is portable.
>
>>
>> On Friday, June 27, 2003, at 03:27 AM, Arturas wrote:
>>
>>> Hello ,
>>>
>>> I just starting using GROMACS and one essential question gets me all
>>> time: is there any visual interface (X-windows/MS win23) for
>>> preparing GROMACS jobs trying to walk around all that that stuff
>>> related to entering many commands at unix command promt with a lot of
>>> keys and files  ? :)
>>>
>>> --  
>>> Best regards,
>>> Arturas Z.
>>>
>>>
>>>
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>> Christopher M. Yip, Ph.D., P.Eng.
>> Associate Professor - Canada Research Chair in Molecular Imaging
>> Departments of Chemical Engineering and Applied Chemistry
>> Department of Biochemistry
>> Institute of Biomaterials and Biomedical Engineering
>> 407 Rosebrugh Building
>> Toronto, Ontario, CANADA M5S 3G9
>> (416) 978-7853
>> (416) 978-4317 (fax)
>> christopher.yip at utoronto.ca
>> http://bigten.ibme.utoronto.ca
>>
>> _______________________________________________
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>> www interface or send it to gmx-users-request at gromacs.org.
> --  
> Groeten, David.
> _______________________________________________________________________ 
> _
> Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
> Husargatan 3, Box 596,  	75124 Uppsala, Sweden
> phone:	46 18 471 4205		fax: 46 18 511 755
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 
> +
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>
Christopher M. Yip, Ph.D., P.Eng.
Associate Professor - Canada Research Chair in Molecular Imaging
Departments of Chemical Engineering and Applied Chemistry
Department of Biochemistry
Institute of Biomaterials and Biomedical Engineering
407 Rosebrugh Building
Toronto, Ontario, CANADA M5S 3G9
(416) 978-7853
(416) 978-4317 (fax)
christopher.yip at utoronto.ca
http://bigten.ibme.utoronto.ca