torchmd / torchmd-cg
Example to fit parameters and run CG simulations using TorchMD and Schnet
☆45Updated 3 years ago
Alternatives and similar repositories for torchmd-cg:
Users that are interested in torchmd-cg are comparing it to the libraries listed below
- 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
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆81Updated 3 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 11 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆34Updated this week
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- Unified Free Energy Dynamics (UFED) simulations with OpenMM☆27Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆66Updated 2 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated this week
- ☆15Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 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
- Force-field-enhanced Neural Networks optimized library☆40Updated last week
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆39Updated last month
- A package for all physics based/related models☆49Updated 7 months ago
- Standalone charge assignment from Espaloma framework.☆39Updated 9 months ago
- AIMNet-NSE model☆42Updated last year
- OpenMM plugin to interface with XTB☆16Updated 2 months ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- High level API for using machine learning models in OpenMM simulations☆103Updated last month
- ☆10Updated 5 years ago
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- Geometric super-resolution for molecular geometries☆40Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆45Updated this week