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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.

Add A Comment: Notepad

Message  ↓
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.

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

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