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Releases: choderalab/openmmtools

0.7.0 prerelease

27 Jun 15:40
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0.7.0 prerelease Pre-release
Pre-release
  • Many bugfixes
  • All integrators are now classes
  • More integrators (rRESPA, etc.)
  • All testsystems now have a topology property giving the OpenMM Topology object
  • All testsystems now have mutable system, positions, and topology objects
  • More testsystems (JAC DHFR benchmark, updated Src explicit/implicit)
  • OpenMM platform energy and force comparison test script
  • Options for shifted potentials for some systems

Fixes segfault in LennardJonesFluid and LennardJonesGrid

16 Jan 04:51
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Merge pull request #33 from jchodera/segfault-workaround

[WIP] Segfault workaround

0.6.1

13 Jan 16:50
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Merge pull request #30 from kyleabeauchamp/py3

Fixes to init.py

0.6

13 Jan 15:49
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0.6
Merge pull request #28 from jchodera/add-sobol

Added Sobol subrandom sampling approach to initialize particle positions