bytedance / OpenMM-Python-ForceLinks
Run OpenMM with forces provided by any Python program
☆37Updated last year
Alternatives and similar repositories for OpenMM-Python-Force
Users that are interested in OpenMM-Python-Force are comparing it to the libraries listed below
Sorting:
- The OpenMM Cookbook and Tutorials☆53Updated 2 weeks ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆59Updated 2 weeks ago
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆20Updated 8 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆91Updated last year
- Benchmark and reference set for conformational energies in peptides☆12Updated 7 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆58Updated last week
- Geometric super-resolution for molecular geometries☆42Updated 3 years ago
- ☆77Updated last month
- Adding hydrogens to molecular models☆54Updated 2 months ago
- protein conformational spaces meet machine learning☆50Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆46Updated 3 weeks ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 4 months ago
- mdml: Deep Learning for Molecular Simulations☆50Updated 8 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆16Updated 2 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆32Updated last week
- A Python toolbox to work with molecular similarity☆44Updated 4 months ago
- ☆31Updated 2 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆59Updated 4 months ago
- Flow-matching for coarse graining of miniproteins.☆19Updated 3 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆34Updated last week
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆47Updated 4 years ago
- ☆29Updated 2 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆21Updated last year
- The GB99dms implicit solvent force field for proteins, plus scripts and data☆26Updated 4 months ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago