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  • peastman's avatar
    Created HippoNonbondedForce (#2296) · 1eec1e15
    peastman authored
    * Created API for HIPPO force field
    
    * Beginning of reference implementation of HIPPO
    
    * Continuing reference implementation of HIPPO
    
    * Continuing reference implementation of HIPPO
    
    * Continuing reference implementation of HIPPO
    
    * Continuing reference implementation of HIPPO
    
    * Continuing reference implementation of HIPPO
    
    * Continuing reference implementation of HIPPO
    
    * Continuing reference implementation of HIPPO
    
    * Completed reference of HIPPO with no cutoff
    
    * Beginning cutoffs/PME for reference implementation of HIPPO
    
    * Continuing PME for reference implementation of HIPPO
    
    * Continuing PME for reference implementation of HIPPO
    
    * Continuing PME for reference implementation of HIPPO
    
    * Completed reference implementation of HIPPO
    
    * Cleanup and optimization to HIPPO reference
    
    * Further cleanup to HIPPO
    
    * Combined direct space interactions into a single loop
    
    * Compute direct space interactions in quasi-internal frame
    
    * Beginning of CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Continuing CUDA implementation of HIPPO
    
    * Finished CUDA implementation of HIPPO
    
    * More features and test cases for HippoNonbondedForce
    
    * Serialization and Python API for HippoNonbondedForce
    
    * Fixed sign error in computing forces
    1eec1e15
ReferencePME.cpp 30 KB