published results replication

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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francesco oteri
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Joined: Fri Oct 30, 2009 7:52 am

published results replication

Post by francesco oteri » Mon Nov 30, 2009 10:56 am

Dear openmm developers,
i'm attempting to replicate on a 9800 gx2 nvidia graphic card the published benchmark (Eastman P. and Pande V., J.Comput Chem 2009).
I think I've used the right parameters but i obtain only a poor 2.5x speed increment. Since i'm asking if you could send me the input files you use to run your simulations or, alternatively, any trick that can help me to increase the speed of my system.

Best regard, Dr. Oteri Francesco

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