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Published August 17, 2017 | Version 0.13.0
Software Open

choderalab/openmmtools: OpenMMTools 0.13.0

Creators

  • 1. Memorial Sloan Kettering Cancer Center
  • 2. @choderalab // MSKCC
  • 3. @choderalab
  • 4. National Institutes of Health

Description

This release includes the following features:

  • Storage Interface module with automatic disk IO handling
  • Option for shifted or switched Reaction Field
  • LangevinSplittingDynamic MCMC move with specifiable sub step ordering
  • Nose-Hoover Chain Thermostat
Bugs fixed in this release
  • Many doc string cleanups
  • Tests are based on released versions of OpenMM
  • Tests also compare against development OpenMM, but do not fail because of it
  • Fixed bug in Harmonic Oscillator tests' error calculation
  • Default collision rate in Langevin Integrators now matches docs

Files

choderalab/openmmtools-0.13.0.zip

Files (11.5 MB)

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md5:0d845605bf12c5bc43338bea9c779ae3
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Additional details

Related works

Is supplement to
https://github.com/choderalab/openmmtools/tree/0.13.0 (URL)