maccallumlab / BoltzmannGenerator
An implementation of Boltzmann generators using pytorch.
☆10Updated 4 years ago
Related projects: ⓘ
- Coarse-grained molecular dynamics for protein physics☆28Updated 7 years ago
- Differentiable molecular simulation of proteins with a coarse-grained potential☆52Updated 2 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆62Updated 2 months ago
- ☆14Updated 4 years ago
- Modeling molecular ensembles with scalable data structures and parallel computing☆33Updated last week
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago
- Get access to our MD data files.☆25Updated 9 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆39Updated 2 years ago
- ☆24Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆34Updated last year
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- ☆41Updated 2 years ago
- ☆23Updated last year
- 📐 Symmetry-corrected RMSD in Python☆80Updated this week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆49Updated 4 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 3 years ago
- ☆85Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆72Updated 11 months ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆17Updated 6 months ago
- FreeSASA Python Module☆44Updated 10 months ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆19Updated 3 months ago
- Integrating Molecular Simulation and Experimental Data☆20Updated 3 years ago
- OpenMM implementation of MOFF, MRG-CG, and HPS models.☆24Updated 2 months ago
- ☆57Updated 2 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆22Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- ☆21Updated 3 years ago