[gmx-developers] Python interface for Gromacs

[Höfling Martin]

Am 28.03.2009 um 09:26 schrieb Roland Schulz:

Hey Roland and others,

Here's a bunch of code I wrote to wrap libgmx with ctypes and make use  
of parts of gromacs functionality. My application for this was the  
processing of a trajectories using gromac's pbc removal and fitting  
routines as well as reading in index groups etc. It's very incomplete  
atm and also focused on wrapping libgmx with all gromacs types and  
definitions...

... so python here feels a bit like lightweight c-code glueing  
together gromacs library functions :-)

The attached code lacks a bit of documentation, but I included a  
test.py as an example using it.

Best
	Martin


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