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Date:
2014-09-18 22:30
Priority:
3
State:
Open
Submitted by:
Anton Goloborodko (golobor)
Assigned to:
Nobody (None)
Summary:
Add a variableBrownian integrator

Detailed description
OpenMM has three different types of integrators that use classic mechanics: Verlet, Langevin and Brownian (= overdamped Langevin). Two of these integrators, Langevin and Verlet, have counterparts, variableLangevin and variableVerlet, where the timestep of a simulation is automatically adjusted to achieve a specified error level. It would be consistent and convenient to also have a variableBrownian integrator with a automatically adjusted timestep.

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Comments:

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Date: 2014-09-18 22:42
Sender: Peter Eastman

Can you suggest an algorithm to use for such an integrator? The Verlet and Langevin integrators estimate the error in a step by comparing the results of two different integration methods of different orders. That is possible because they are integrating a second order equation. But the Brownian integrator is just integrating a first order equation, so that method doesn't apply.

We could get an error estimate by evaluating the hessian matrix, but that would be far too expensive to be useful.

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Field Old Value Date By
category_id4642014-09-18 22:42peastman
artifact_group_id3402014-09-18 22:42peastman
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