Releases: choderalab/openmmtools
Releases · choderalab/openmmtools
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
0.6.1
Merge pull request #30 from kyleabeauchamp/py3 Fixes to init.py
0.6
Merge pull request #28 from jchodera/add-sobol Added Sobol subrandom sampling approach to initialize particle positions