torchmd / torchmd-cgLinks
Example to fit parameters and run CG simulations using TorchMD and Schnet
☆48Updated 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
Sorting:
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Force-field-enhanced Neural Networks optimized library☆77Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 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…☆55Updated last year
- High-performance operations for neural network potentials☆95Updated 2 weeks ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 6 months ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆90Updated 10 months ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆56Updated 2 weeks ago
- Standalone charge assignment from Espaloma framework.☆45Updated 2 months ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆45Updated last week
- Δ-QML for medicinal chemistry☆105Updated 7 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆51Updated last month
- learning coarse-grained force fields☆65Updated 4 years ago
- High level API for using machine learning models in OpenMM simulations☆135Updated last week
- A package for all physics based/related models☆54Updated last year
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆58Updated 3 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated last week
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- Repository of Quantum Datasets Publicly Available☆54Updated 6 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated 2 years ago
- A Python library for constructing polymer topologies and coordinates☆17Updated 3 months ago
- Repository for MD methods and analysis from submitted or published work☆19Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- AIMNet-NSE model☆46Updated 2 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 3 months ago
- OpenMM plugin to interface with XTB☆19Updated last month
- Computational chemistry benchmark data sets for non-covalent interactions☆29Updated 11 months ago
- OpenMM plugin to interface with PLUMED☆72Updated last month