Here is collected the documentation for the additional modules contributed to PLUMED. For information on how to enable modules see List of modules.
| Module | Description | Authors | References |
| ANN (Artificial Neural Network) function | ANN (Artificial Neural Network) function | Wei Chen and Andrew Ferguson | |
| FISST (Infinite Switch Simulated Tempering in Force) | Infinite Switch Simulated Tempering in Force (FISST) | Glen Hocky | [49] |
| PLUMED-ISDB | Integrative Structural and Dynamical Biology with PLUMED | Max Bonomi and Carlo Camilloni | [18] |
| sizeshape collective variable | Linear projection in size and shape space | Subarna Sasmal, Glen M Hocky | [Sasmal-poslda-2023] |
| Logarithmic Mean Force Dynamics | Method for enhanced sampling and for free energy calculations along collective variables | Tetsuya Morishita, Naoki Watanabe | [77] [78] [79] |
| Experiment Directed Simulation | Methods for incorporating additional information about CVs into MD simulations by adaptively determined linear bias parameters | Glen Hocky, Andrew White | [114] [51] [2] |
| Extended-System Adaptive Biasing Force | Methods for performing eABF or DRR method to calculate PMF along CVs | Haochuan Chen, Haohao Fu | [32] [67] [68] [41] |
| Variationally Enhanced Sampling (VES code) | Module that implements enhanced sampling methods based on Variationally Enhanced Sampling | Omar Valsson | [108] |
| MAZE | Module that implements enhanced sampling methods for ligand unbinding from protein tunnels | Jakub Rydzewski | [98] |
| OPES (On-the-fly Probability Enhanced Sampling) | On-the-fly Probability Enhanced Sampling (OPES) | Michele Invernizzi | [58] [60] |
| PIV collective variable | Permutation invariant collective variable (PIV) | S. Pipolo, F. Pietrucci | [42] [91] |
| PYTORCH | Pytorch Module | Luigi Bonati | [bonati2023unified] |
| S2 contact model collective variable | S2 contact model collective variable (S2CM) | Omar Valsson | [82] |
| SASA collective variable | Solvent Accessible Surface Area collective variable (SASA) | Andrea Arsiccio | [50] [113] [7] [6] [5] |
| Metatomic | Using arbitrary machine learning models as collective variables | Guillaume Fraux | |
| Funnel-Metadynamics (FM) | a collective variable and a bias action necessary to perform Funnel-Metadynamics on Molecular Dynamics simulations | Stefano Raniolo, Vittorio Limongelli | [69] [96] |
| Membrane Fusion | a set of collective variables that induces different steps in the MF process. | Ary Lautaro Di Bartolo, Diego Masone |