OpenMM 5.0 beta

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Michael Garrahan
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Re: OpenMM 5.0 beta

Post by Michael Garrahan » Tue Jan 08, 2013 7:37 pm

The attached patch adds a testArgonBox function to each of four variable timestep integrator tests. It passes with r3565 but fails with r3564 under the conditions Prof. Brooks described on Jan 7.
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testArgonBox_diff.txt
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Peter Eastman
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Re: OpenMM 5.0 beta

Post by Peter Eastman » Thu Jan 10, 2013 11:50 am

Thanks! I've just checked them in.

Peter
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Michael Garrahan
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Joined: Fri Aug 21, 2009 4:32 pm

Re: OpenMM 5.0 beta

Post by Michael Garrahan » Thu Jan 10, 2013 12:30 pm

Aha, I see the new Context::setVelocitiesToTemperature. That's worth mentioning in the release notes.
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