SimTK: OpenMM: [#1655] Allow CustomIntegrator to manipulate box vectors

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Date:
2012-04-07 03:12

Priority:
3

State:
Open

Submitted by:
John Chodera (jchodera)

Assigned to:
Peter Eastman (peastman)

Summary:
Allow CustomIntegrator to manipulate box vectors

Detailed description
In order implement deterministic or stochastic barostats, the CustomIntegrator class must be able to manipulate the box vectors during integration. It doesn't currently appear to be able to do this. Adding special variable names that allow box vector manipulation would rectify this.
In order implement deterministic or stochastic barostats, the CustomIntegrator class must be able to manipulate the box vectors during integration. It doesn't currently appear to be able to do this. Adding special variable names that allow box vector manipulation would rectify this.

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