invemichele / opesLinks
Rethinking Metadynamics: From Bias Potentials to Probability Distributions
☆13Updated 2 years ago
Alternatives and similar repositories for opes
Users that are interested in opes are comparing it to the libraries listed below
Sorting:
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- ☆75Updated 10 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- MLP training for molecular systems☆54Updated last week
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- Martini 3 small molecule database☆66Updated last month
- ☆42Updated 2 months ago
- ☆43Updated last month
- MACE-OFF23 models☆53Updated 9 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- Automated calculation of cavity in molecular cages☆23Updated 8 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆39Updated 4 years ago
- ☆62Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆18Updated last year
- ☆10Updated 5 years ago
- Automatic Martini force field generator for small organic molecules (up to 25 heavy atoms), Martini 3 compatible☆26Updated 3 months ago
- A package for all physics based/related models☆53Updated last year
- ☆48Updated 3 years ago
- AIMNet-NSE model☆46Updated last year
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- AI-enhanced computational chemistry☆114Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- ☆10Updated 6 years ago