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Add more benchmarks #1

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Luthaf opened this issue Mar 9, 2017 · 0 comments
Open
1 of 18 tasks

Add more benchmarks #1

Luthaf opened this issue Mar 9, 2017 · 0 comments

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@Luthaf
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Luthaf commented Mar 9, 2017

It would be nice to have all the combinations of MD/MC -- Lennard-Jones/butane/water -- NVE/NVT/NPT/μVT. Here is a full list:

  • MD -- Lennard-Jones -- NVE
  • MD -- Lennard-Jones -- NVT
  • MD -- Lennard-Jones -- NPT
  • MD -- butane -- NVE
  • MD -- butane -- NVT
  • MD -- butane -- NPT
  • MD -- water -- NVE
  • MD -- water -- NVT
  • MD -- water -- NPT
  • MC -- Lennard-Jones -- NVT
  • MC -- Lennard-Jones -- NPT
  • MC -- Lennard-Jones -- μVT
  • MC -- butane -- NVT
  • MC -- butane -- NPT
  • MC -- butane -- μVT
  • MC -- water -- NVT
  • MC -- water -- NPT
  • MC -- water -- μVT

Maybe we can also have tests for bio-molecules, like a small peptide, DNA strand and a bigger protein.
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