SimTK: OpenMM: [#1996] Update virtual site parameters in context.

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Date:
2014-03-24 19:37

Priority:
3

State:
Open

Submitted by:
Lee-Ping Wang (leeping)

Assigned to:
Nobody (None)

Summary:
Update virtual site parameters in context.

Detailed description
I think it would be great if I could update the virtual site positions in the Context without regenerating it from scratch, with something similar to force.updateParametersinContext(). I would then generate new virtual site positions using computeVirtualSites(). That would give me the full ability to modify virtual sites and recompute the potential energies without having to create / delete Context objects. If this is a low effort, I would be glad if it could be done quickly as I would start using it immediately. Thanks :)
I think it would be great if I could update the virtual site positions in the Context without regenerating it from scratch, with something similar to force.updateParametersinContext(). I would then generate new virtual site positions using computeVirtualSites(). That would give me the full ability to modify virtual sites and recompute the potential energies without having to create / delete Context objects. If this is a low effort, I would be glad if it could be done quickly as I would start using it immediately. Thanks :)

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