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 | [64] |
PLUMED-ISDB | Integrative Structural and Dynamical Biology with PLUMED | Max Bonomi and Carlo Camilloni | [20] |
PYTORCH (Machine Learning Collective Variables) | Machine Learning Collective Variables with PyTorch (pytorch) | Luigi Bonati | [18] |
Logarithmic Mean Force Dynamics | Method for enhanced sampling and for free energy calculations along collective variables | Tetsuya Morishita, Naoki Watanabe | [94] [95] [96] |
Experiment Directed Simulation | Methods for incorporating additional information about CVs into MD simulations by adaptively determined linear bias parameters | Glen Hocky, Andrew White | [144] [66] [2] |
Extended-System Adaptive Biasing Force | Methods for performing eABF or DRR method to calculate PMF along CVs | Haochuan Chen, Haohao Fu | [42] [83] [84] [54] |
Variationally Enhanced Sampling (VES code) | Module that implements enhanced sampling methods based on Variationally Enhanced Sampling | Omar Valsson | [137] |
MAZE | Module that implements enhanced sampling methods for ligand unbinding from protein tunnels | Jakub Rydzewski | [120] |
OPES (On-the-fly Probability Enhanced Sampling) | On-the-fly Probability Enhanced Sampling (OPES) | Michele Invernizzi | [73] [75] |
PIV collective variable | Permutation invariant collective variable (PIV) | S. Pipolo, F. Pietrucci | [55] [112] |
S2 contact model collective variable | S2 contact model collective variable (S2CM) | Omar Valsson | [101] |
SASA collective variable | Solvent Accessible Surface Area collective variable (SASA) | Andrea Arsiccio | [65] [143] [7] [6] [5] |
Funnel-Metadynamics (FM) | a collective variable and a bias action necessary to perform Funnel-Metadynamics on Molecular Dynamics simulations | Stefano Raniolo, Vittorio Limongelli | [85] [118] |
Membrane Fusion | a set of collective variables that induces different steps in the MF process. | Ary Lautaro Di Bartolo, Diego Masone |