- alchemlyb ( dotsdl mmh )
- alchemtest ( dotsdl mmh )
- BornProfiler
- cookiecutter-mdakit ( lilyminium )
- GridDataFormats
- GromacsWrapper ( dotsdl )
- hop
- mdacli ( joaomcteixeira PicoCentauri )
- MDAnalysis ( dotsdl richardjgowers )
- MDPOW
- numkit
- ParmEd ( swails )
- PROPKA ( sobolevnrm intendo )
- recsql
