olsson-group / ito
☆12Updated 11 months ago
Alternatives and similar repositories for ito:
Users that are interested in ito are comparing it to the libraries listed below
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆78Updated 2 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 9 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- Flow-matching for coarse graining of miniproteins.☆17Updated 2 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆86Updated last month
- ☆46Updated 2 weeks ago
- A package for all physics based/related models☆45Updated 6 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 9 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 2 months ago
- Diffusion model for transition state prediction☆32Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 weeks ago
- ☆27Updated last year
- ☆69Updated 8 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆45Updated last week
- Automatic Mutual Information Noise Omission☆14Updated 5 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- ☆64Updated last year
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- A python package for performing GROMACS simulation ensembles☆13Updated last week
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆74Updated 11 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Simple, lightweight package for genetic algorithms on molecules☆52Updated 4 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated last week
- ☆59Updated last year
- Repository for the 2024 OpenFE industry benchmark efforts☆15Updated last week