| Package Name | Access | Summary | Updated |
|---|---|---|---|
| difflinker | public | No Summary | 2025-07-18 |
| openbabel | public | A chemical toolbox designed to speak the many languages of chemical data | 2025-03-25 |
| pmx3 | public | Alchemical free-energy Gromacs | 2025-03-25 |
| pmxalchemical | public | Alchemical free-energy Gromacs scripts | 2025-03-25 |
| pmx | public | Toolkit for free-energy calculation setup/analysis and biomolecular structure handling | 2025-03-25 |
| mgltools | public | MGLTools - a comprehensive suite for molecular modeling. | 2025-03-25 |
| r-mdplot | public | Provides automatization for plot generation succeeding common molecular dynamics analyses. This includes straightforward plots, such as RMSD (Root-Mean-Square-Deviation) and RMSF (Root-Mean-Square-Fluctuation) but also more sophisticated ones such as dihedral angle maps, hydrogen bonds, cluster bar plots and DSSP (Definition of Secondary Structure of Proteins) analysis. Currently able to load GROMOS, GROMACS and AMBER formats, respectively. | 2025-03-25 |
| gromacs_gpu | public | GROMACS is a versatile package to perform molecular dynamics. | 2025-03-25 |
| covdock | public | My Package | 2025-03-25 |
| protocaller | public | Full automation of high-throughput relative binding free energy simulations. | 2025-03-25 |
