[MMTK] nMoldyn valid pdb

[Konrad Hinsen]

On Feb 29, 2008, at 17:17, Jay Billings wrote:

> 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.

I don't know, and I am not even sure that this selection method is  
really fully implemented. I don't know anyone who has ever used it.

We (the team behind nMOLDYN) are currently cleaning up the code base  
and looking at unclear aspects such as this one. The next step will  
be the addition of new functions and a parallelization of the time- 
consuming calculations. There will be lots of improvements in nMOLDYN  
in the year to come.

In the meantime, I suggest you use atom/group selection through  
Python code, which works well.

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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