coarse-graining / cgnetLinks
learning coarse-grained force fields
☆62Updated 3 years ago
Alternatives and similar repositories for cgnet
Users that are interested in cgnet are comparing it to the libraries listed below
Sorting:
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆70Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- A package for all physics based/related models☆52Updated 9 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…☆53Updated last year
- ☆54Updated 2 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆46Updated 3 years ago
- Martini 3 small-molecule database☆61Updated 10 months ago
- ☆50Updated 9 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆104Updated last week
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated 2 weeks ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 9 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆84Updated 4 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆64Updated 3 years ago
- High level API for using machine learning models in OpenMM simulations☆112Updated 3 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆46Updated 4 years ago
- Automatic Mutual Information Noise Omission☆15Updated 8 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated this week
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆41Updated last month
- A unified framework for machine learning collective variables for enhanced sampling simulations☆112Updated this week
- 📐 Symmetry-corrected RMSD in Python☆98Updated last month