psipred / cgdmsLinks
Differentiable molecular simulation of proteins with a coarse-grained potential
☆55Updated 2 months ago
Alternatives and similar repositories for cgdms
Users that are interested in cgdms are comparing it to the libraries listed below
Sorting:
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- 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…☆53Updated last year
- High level API for using machine learning models in OpenMM simulations☆112Updated 3 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Get access to our MD data files.☆29Updated last year
- OpenMM plugin to interface with XTB☆16Updated 4 months ago
- ☆88Updated 3 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated 2 weeks ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- Δ-QML for medicinal chemistry☆102Updated last month
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Codebase for Cormorant Neural Networks☆60Updated 3 years ago
- ☆14Updated 5 years ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- High-performance operations for neural network potentials☆93Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Integrating Molecular Simulation and Experimental Data☆24Updated 3 years ago
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆23Updated 3 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- Equivariant machine learning interatomic potentials in JAX.☆73Updated 2 months ago
- Repository of Quantum Datasets Publicly Available☆49Updated last week
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆84Updated 4 months ago
- learning coarse-grained force fields☆62Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 9 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 10 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated this week
- ☆44Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week