[MMTK] nMoldyn valid pdb

[Jay Billings]

Howdy,
Does anyone know the format of the reference PDB files used for group 
selection in nMoldyn? I've tried the same format as the "Write PDB 
function," but this format is apparently invalid.

Jay

pierre-nicholas roy wrote:
> Hello Konrad,
>
>   
>>> Konrad: where should I send this? On the wiki? How?
>>>       
>> That's a good question. I don't think the Wiki is a good place to  
>> distribute code.  The two solutions that seem most practical to me are
>>
>> 1) You send me the tar file, and I put it on the MMTK Web server.
>> 2) You make the file available for download somewhere else, and I  
>> put a link to it on the MMTK Web site.
>>     
>
> 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.
>
> I also added a script in the ExampleScripts section. This is the link:
> http://dirac.cnrs-orleans.fr/mmtk_wiki/ExampleScripts/Tip4pDynamics
>
> I had some problems with long lines but it looks ok overall.
>
> pnr
>
> Pierre-Nicholas Roy, PhD
> Associate Professor
> Department of Chemistry
> University of Alberta
> Edmonton, AB, Canada, T6G 2G2
> http://www.chem.ualberta.ca/~pnroy/
> Phone: (780) 492-0317
>
>
>
>
>
>
>
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