ZhangGroup-MITChemistry / OpenABCLinks
OpenMM implementation of MOFF, MRG-CG, and HPS models.
☆31Updated 2 months ago
Alternatives and similar repositories for OpenABC
Users that are interested in OpenABC are comparing it to the libraries listed below
Sorting:
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 11 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆88Updated 6 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆43Updated 5 years ago
- ☆56Updated 2 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated last year
- ☆69Updated last month
- ☆22Updated last month
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- ☆37Updated 11 months ago
- 📐 Symmetry-corrected RMSD in Python☆100Updated 3 months ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- ☆15Updated 3 years ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆54Updated 3 months ago
- Adding hydrogens to molecular models☆47Updated 9 months ago
- ☆68Updated last year
- Force Fields☆64Updated 6 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated this week
- DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces☆19Updated 3 months ago
- Implementation of Differentiable Molecular Simulations with torchMD.☆15Updated last year
- The official repository of Uni-pKa☆65Updated 4 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆38Updated last year
- Collection of interaction and molecule parameters for the Martini3 force-field☆17Updated 2 years ago
- Geometric super-resolution for molecular geometries☆41Updated 3 years ago
- Martini 3 small molecule database☆62Updated this week
- rid☆21Updated 3 years ago
- Scripts to interface TorchANI NNP with NAMD☆32Updated 2 years ago
- Trusted force field files for gromacs☆56Updated 9 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 3 months ago