SimTK: OpenMM: [#808] OpenMM cutoffs should support charge groups

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Date:
2009-06-02 18:42

Priority:
3

State:
Open

Submitted by:
Michael Sherman (sherm)

Assigned to:
Nobody (None)

Summary:
OpenMM cutoffs should support charge groups

Detailed description
OpenMM should use neutral charge groups for cutoffs to match Gromacs. Priority depends on how much Gromacs people care about that.
OpenMM should use neutral charge groups for cutoffs to match Gromacs. Priority depends on how much Gromacs people care about that.

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Date: 2010-01-29 03:31 Sender: John Chodera I'll second this request. This could be very useful for supporting some popular forcefields, like CHARMM, or reproducing calculations with gromacs in default modes. It seems like this would just require modifications to the pairlist building code (assuming there is such a thing).

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