bytedance / OpenMM-Python-Force
Run OpenMM with forces provided by any Python program
☆32Updated 3 months ago
Alternatives and similar repositories for OpenMM-Python-Force:
Users that are interested in OpenMM-Python-Force are comparing it to the libraries listed below
- A comprehensive toolkit for predicting free energies☆51Updated 2 months ago
- LAST: Latent Space Assisted Adaptive Sampling for Protein Trajectories☆12Updated 2 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆38Updated 2 weeks ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated last year
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆41Updated 2 weeks ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆43Updated 3 years ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated last week
- Package for consistent reporting of relative free energy results☆38Updated 2 months ago
- ☆25Updated last year
- ☆25Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆11Updated last week
- Geometric super-resolution for molecular geometries☆39Updated 2 years ago
- ☆15Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated this week
- Repository of Quantum Datasets Publicly Available☆44Updated 2 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…☆52Updated 10 months ago
- protein conformational spaces meet machine learning☆46Updated last month
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆86Updated last month
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆15Updated 8 months ago
- Mindless molecule generator in a Python package.☆22Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆89Updated 3 weeks ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆78Updated last month
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆15Updated 8 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 7 months ago
- Sire Molecular Simulations Framework☆49Updated last week
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- ☆29Updated last year
- A Python toolbox to work with molecular similarity☆39Updated 7 months ago
- The OpenMM Cookbook and Tutorials☆41Updated last year