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Brandon edited this page Jun 10, 2016 · 10 revisions

TODO

Summer 2016

Chemistry/Major Functionality

  • Support molecule flexibility (In progress: Brandon)
  • Implement/find code for NLC on CPU
  • Integrate Verlet on CPU (from branch)
  • Support NPT ensembles
  • Ewald summations
  • Parallelize NLC on GPU
  • Parallelize Verlet on GPU

Design, Cleanup, and Documentation

  • Update Makefile to compile with GCC without OpenACC (CPU-only/no GPU)
  • Add tests from Orlando's 5/26 e-mail
  • Refactor Simulation/SimBox/etc. design per 5/26 discussion
    • Fix CLI args to accommodate varying cutoff methods (brute-force, matrix, NLC, Verlet)
    • Add testing capabilities for new calculation strategies
  • Update Makefile to compile with PGCC with -ta=multicore (In progress: Brandon)
  • Update Makefile to compile with GCC with OpenACC

Backlog

  • Zmat explicit conversion script
  • Quadratic feathering

Before June 2017

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