Release 0.8.3 - minor feature update

This release extends some of the systems in openmmtools.testsystems to allow multiple CustomGBForce-based GB models supported by OpenMM's customgbforces.py functionality to be used.

• TolueneImplicit, HostGuestImplicit, and LysozymeImplicit now accept the implicitSolvent option, allowing GB models from simtk.openmm.app (such as HCT, OBC1, OBC2, GBn, and GBn2) to be optionally specified. OBC1 remains the default.
• These three classes also support any kwargs supported by AmberPrmtopFile.createSystem(). Any parameters that createSystem supports will be passed along from the constructor.
• TolueneImplicit and HostGuestImplicit also have variants like TolueneImplicitHCT, TolueneImplicitOBC1, etc. for all OpenMM-supported implicit solvent models.

Release 0.8.2 - bugfix release

Fixes a py3 issue in installation.

Release 0.8.1 - bugfix release

• Fixed a bug in GHMCIntegrator where updateContextState() was not being called
• Improvements to GHMCIntegrator for speed
• potential_new and potential_old have been added as global parameters for GHMCIntegrator

Release 0.8.0

• Added a host-guest system (CB7:B2):
  • HostGuestVacuum
  • HostGuestImplicit
  • HostGuestExplicit
• GHMCIntegrator now includes protection from nans

Release 0.7.5

Added some new test systems:

• changed defaults for WaterBox to make LJ switching region broader
• toluene: TolueneVacuum, TolueneImplicit
• water box variants: FlexibleDischargedWaterBox, GiantFlexibleWaterBox, PMEWaterBox
• changed FlexiblePMEWaterBox to use 1.0e-7 PME error tolerance

Release 0.7.4

Updated SrcExplicit and SrcImplicit test systems (now using RCSB code 1yi6)

Release 0.7.3

Update parmed namespace dependency

0.7.2 prerelease

Eliminate alchemical tests

0.7.1 prerelease

Updated to use new parmed conda package.

0.7.0 prerelease

• 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