openpathsampling / ops_tutorialLinks
Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
☆17Updated last month
Alternatives and similar repositories for ops_tutorial
Users that are interested in ops_tutorial are comparing it to the libraries listed below
Sorting:
- Get access to our MD data files.☆30Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Accelerated sampling framework with autoencoder-based method☆23Updated 6 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- ☆14Updated 5 years ago
- Repository for MD methods and analysis from submitted or published work☆20Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 7 months ago
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months 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…☆55Updated last year
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Updated 2 years ago
- Reinforced dynamics☆51Updated 10 months ago
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆48Updated last year
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆21Updated 3 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆21Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 4 months ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- Build coarse-grained mapping for molecules from a web-GUI☆16Updated 4 years ago
- ☆23Updated 3 years ago
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆33Updated last week
- learning coarse-grained force fields☆65Updated 4 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year