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Brandon edited this page May 24, 2016 · 10 revisions

TODO

Summer 2016

  • Update Makefile to:
    • Compile with GCC without OpenACC (CPU-only/no GPU) (In progress: Brandon)
    • Compile with PGCC with -ta=multicore
    • Compile with GCC with OpenACC
  • Fix CLI args and design to accommodate varying cutoff methods (brute-force, matrix, NLC, Verlet)
  • Integrate Verlet support (from branch)
  • Implement NLC on GPU
  • Support NPT ensembles
  • Support molecule flexibility
  • Ewald summations

Before June 2017

  • Step parallelism
  • Free energy perturbation calculations
  • QM/MM
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