Problem running openmm on Retina MBP

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Peter Eastman
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Joined: Thu Aug 09, 2007 1:25 pm

Re: Problem running openmm on Retina MBP

Post by Peter Eastman » Mon Feb 25, 2013 3:47 pm

I don't think that's a problem. That test is doing a finite difference approximation to the force, and the result is coming out just barely outside its tolerance. I should make it do a more accurate (symmetric difference) approximation instead.

Thanks so much for tracking down this bug. We'll try to get out an update that fixes the problem as quickly as possible, hopefully within the week.

Peter
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