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Commits on May 31, 2022

• Added temperature adjustment to MC barostat for simulated tempering (#3614)

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  SHervoe-Hansen

  authored
  b95f39d

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Commits on May 19, 2022

• Vectorized calculating long range correction coefficient (#3606)

  peastman

  authored
  c3c8ec5

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• Made a test case slightly more accurate (#3608)

  peastman

  authored
  b096cd7

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Commits on May 18, 2022

• ForceFields can store extra attributes for residues (#3604)

  peastman

  authored
  a83178d

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Commits on May 17, 2022

• Very minor optimizations (#3602)

  peastman

  authored
  109f6b2

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Commits on May 11, 2022

• Added FAQ links to error messages (#3600)

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  peastman

  authored
  fb03606

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Commits on May 9, 2022

• Made getCollectiveVariableValues() const (#3599)

  peastman

  authored
  0eb5bc0

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Commits on May 4, 2022

• Skip more URLs that linkinator reports as broken (#3594)

  peastman

  authored
  e9b8b6a

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• Update CUDA keys (#3593)

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  peastman

  authored
  30fa187

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Commits on May 3, 2022

• Add another synonym for HOH in PDB files (#3590)

  peastman

  authored
  77b2385

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Commits on Apr 23, 2022

• Strip units from customgbforce args (#3579)

  peastman

  authored
  98c5b31

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Commits on Apr 22, 2022

• Update Python versions in CI (#3580)

  peastman

  authored
  0dab10f

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Commits on Apr 17, 2022

• Vectorize nonbonded interactions with no cutoff (#3575)

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  peastman

  authored
  db4cefd

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Commits on Apr 15, 2022

• Fixed inconsistency in computing kinetic energy (#3574)

  peastman

  authored
  11a1982

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Commits on Apr 14, 2022

• Vectorized CpuCustomNonbondedForce (#3568)

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  peastman

  authored
  c898191

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Commits on Apr 13, 2022

• Use blocking sync when creating events (#3561)

  peastman

  authored
  fe21d5e

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Commits on Apr 11, 2022

• Fixed return type of getTabulatedFunction() (#3565)

  peastman

  authored
  c36c76c

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Commits on Apr 10, 2022

• Vectorize custom expressions on CPU (#3552)

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  peastman

  authored
  aafb8b5

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Commits on Apr 9, 2022

• Fixed race condition with multiple GPUs (#3560)

  peastman

  authored
  6fb1c8a

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Commits on Apr 8, 2022

• Fixed minor error in documentation (#3559)

  peastman

  authored
  4479ffa

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• Generate more informative error message if residue template not found (#3558)

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  jchodera

  authored
  76d5b60

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• Improvements to vectorization on ARM (#3555)

  peastman

  authored
  99a9fdc

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Commits on Mar 30, 2022

• Added a few Lepton tests (#3538)

  peastman

  authored
  fd13a65

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• Improvements to choosing box size (#3537)

  peastman

  authored
  b1edd92

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Commits on Mar 28, 2022

• Workaround for PyTorch bug (#3533)

  peastman

  authored
  7e00f55

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Commits on Mar 24, 2022

• Removed code for CUDA devices without shuffle (#3528)

  peastman

  authored
  c7af17c

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Commits on Mar 22, 2022

• Fix for nullptr dereferencing that caused test failures (#3527)

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  Dann239

  and

  peastman

  authored
  ae1b02d

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• Use hex for large atom and residue IDs in PDB files (#3522)

  peastman

  authored
  79740ec

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Commits on Mar 18, 2022

• DCDFile reports CHARMM version 21 instead of 24 (#3521)

  peastman

  authored
  7c42ef5

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• Optimized computing powers in CompiledExpression (#3520)

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  peastman

  authored
  e1a926f

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Commits on Mar 17, 2022

• JIT compilation on ARM processors (#3517)

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  peastman

  authored
  cc7018e

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Commits on Mar 15, 2022

• computeDrudeTemperature (#3512)

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  Olllom

  authored
  0644f05

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Commits on Mar 14, 2022

• Do not add constraints involving extra particles (#3506)

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  peastman

  authored
  a6cd8c2

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Commits on Mar 11, 2022

• Workaround for error in finding broken URLs (#3510)

  peastman

  authored
  4dc111b

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• Max Drude distance defaults to 0.02 nm (#3508)

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  peastman

  authored
  f5eea21

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