- Fixed an issue with ligand restraints during NPT and NVT
- RMSD of ligand, backbone, Active Site groups are calculated by MDanalysis and saved in 1 common output file
- Use xtc and tpr files containing no water for RMSD analysis (to prevent memory issues)
- Added additional trajectory convergence analysis (html interactive files requires plotly)
- Added plotly dependency in env.yml
- Transform xvg analysis files to csv
- Save successfully finished names of the systems to the text output file
- Calculate MMPBSA intermediate files in tmp directories for multiple run in one directory
- Add unique suffix for run_md and run_gbsa output files for simultaneous runs in the same working directory