[MMTK] TIP4P water potential in MMTK

Konrad Hinsen hinsen at cnrs-orleans.fr
Mon Mar 3 10:25:19 UTC 2008


Hello PN,

> I just created a wiki page and included a link to a tar file that  
> resides on our local webserver.
> The link to the wiki page is the following:
> http://dirac.cnrs-orleans.fr/mmtk_wiki/Tip4pForcefield
>
> I added it to the main Contents page. Let me know if this is ok.

Perfectly. I'll add a link on the main MMTK site as well when the  
server will be up again (we had a disc crash on Friday).

I tried the extension on my system and found that it works fine. Next  
I tried to understand how it works and ended up cleaning up the  
example code in the process. My revised version is attached. It does  
exactly the same, but it is in my opinion more readable. It also  
corrects one problem with the original version that might one day  
make it fail: the original script relies on the order of atoms in  
universe.atomList(), which might well change with future MMTK or  
Python releases.

I also have a suggestion for the installation instructions at the top  
of setup.py: if you do

	python setup.py build_ext --inplace

there is no need to copy anything from the build directory  
afterwards. The extension module will end up in the same directory as  
the source code files.

Happy TIP4 simulations,
   Konrad.
--
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: hinsen at cnrs-orleans.fr
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