Added support for parameterising proteins and ligands.
Added support for solvating molecular systems.
Molecular dynamics drivers updated to support SOMD and GROMACS.
Support free energy perturbation simulations with SOMD and GROMACS.
Added Azure Pipeline to automatically build, test, document, and deploy BioSimSpace.
Created automatic Conda package pipeline.
Fixed conda NetCDF issue on macOS. Yay for managing python environments!
Search for bundled version of
sanderwhen running AMBER simulation processes.
Fixed error in RMSD calculation within BioSimSpace.Trajectory class.
Improved example scripts and notebooks.
2018.1.0 - May 01 2018¶
Initial public release of BioSimSpace.