Releases: choderalab/openmmtools
Releases · choderalab/openmmtools
Release 0.8.2 - bugfix release
Fixes a py3 issue in installation.
Release 0.8.1 - bugfix release
- Fixed a bug in
GHMCIntegrator
whereupdateContextState()
was not being called - Improvements to
GHMCIntegrator
for speed potential_new
andpotential_old
have been added as global parameters forGHMCIntegrator
Release 0.8.0
- Added a host-guest system (CB7:B2):
HostGuestVacuum
HostGuestImplicit
HostGuestExplicit
GHMCIntegrator
now includes protection fromnan
s
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 atopology
property giving the OpenMMTopology
object - All
testsystems
now have mutablesystem
,positions
, andtopology
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
Merge pull request #33 from jchodera/segfault-workaround [WIP] Segfault workaround