Mdtraj per step

The functionality of OpenMM will (eventually) include everything that one would need to run modern molecular simulation.
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Nick Larson
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Joined: Sun Mar 19, 2017 5:44 pm

Mdtraj per step

Post by Nick Larson » Tue Apr 25, 2017 6:50 pm

Is it possible to calculate mdtraj analysis functions (ie nmr observables) within a custom integrator?

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Nick
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