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  1. 23 Sep, 2025 1 commit
  2. 06 Sep, 2024 1 commit
    • Peter Eastman's avatar
      Optimize updateParametersInContext() (#4610) · 78902bed
      Peter Eastman authored
      * Optimize CustomNonbondedForce.updateParametersInContext()
      
      * Optimized uploading changed values to GPU
      
      * Optimized updateParametersInContext() for lots of bonded forces
      
      * Optimized updateParametersInContext() for CustomExternalForce
      
      * Optimized updateParametersInContext() for NonbondedForce
      
      * Code changes for HIP platform
      78902bed
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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
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