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  • Mark Friedrichs's avatar
    dded GB/VI to Cuda platform · 7a36f461
    Mark Friedrichs authored 
    Free energy plugin added
Plugin will not run w/ Obc or GB/VI forces unless line 2004 of gpu.cpp (gpu->sim.totalNonbondOutputBuffers  = 2*gpu->sim.nonbondOutputBuffers;) is commented in -- working on removing this constraint
Also unit tests for GB/VI currently fail
    7a36f461
CudaFreeEnergyKernels.h 9.1 KB