invemichele / opesLinks
Rethinking Metadynamics: From Bias Potentials to Probability Distributions
☆12Updated last year
Alternatives and similar repositories for opes
Users that are interested in opes are comparing it to the libraries listed below
Sorting:
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year
- Automated calculation of cavity in molecular cages☆20Updated 3 months ago
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 11 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆18Updated 7 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- MLP training for molecular systems☆49Updated this week
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆46Updated 4 years ago
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆11Updated 5 months ago
- MACE-OFF23 models☆37Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- ☆10Updated 5 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆9Updated last year
- ☆66Updated 6 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface