• 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
TestReferenceGBVIForce.cpp 14.7 KB