ZhangGroup-MITChemistry / OpenABC
OpenMM implementation of MOFF, MRG-CG, and HPS models.
☆30Updated 2 months ago
Alternatives and similar repositories for OpenABC:
Users that are interested in OpenABC are comparing it to the libraries listed below
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- ☆54Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 7 months ago
- ☆57Updated last week
- ☆34Updated 7 months ago
- ☆68Updated 9 months ago
- ☆21Updated 8 months ago
- ☆15Updated 3 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- The official repository of Uni-pKa☆57Updated 3 weeks ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 10 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated this week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆34Updated 2 weeks ago
- OpenMM plugin to interface with PLUMED☆66Updated 2 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆80Updated 3 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 11 months ago
- ☆11Updated 10 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Useful Collective Variables for OpenMM☆13Updated 11 months ago
- ☆12Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 4 years ago
- Trusted force field files for gromacs☆47Updated 5 months ago
- Collective variables by artificial neural networks☆9Updated 3 years ago
- rid☆21Updated 3 years ago
- ☆43Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆52Updated 3 months ago