coarse-graining / cgnet
learning coarse-grained force fields
☆61Updated 3 years ago
Alternatives and similar repositories for cgnet:
Users that are interested in cgnet are comparing it to the libraries listed below
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆104Updated last month
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆95Updated last week
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 8 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 11 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆67Updated last year
- A package for all physics based/related models☆49Updated 7 months ago
- Physical validation of molecular simulations☆56Updated last month
- 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
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- A unified framework for machine learning collective variables for enhanced sampling simulations☆105Updated 2 weeks ago
- 📐 Symmetry-corrected RMSD in Python☆97Updated 2 weeks ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆34Updated last week
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆63Updated 3 years ago
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- ☆54Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆67Updated this week
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Get access to our MD data files.☆28Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 10 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated this week