markovmodel / variational
Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and is maintained there.
☆10Updated 8 years ago
Alternatives and similar repositories for variational:
Users that are interested in variational are comparing it to the libraries listed below
- Dihedral scanner with wavefront propagation☆33Updated last year
- ☆11Updated 11 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 8 months ago
- An example of how to write a plugin for OpenMM☆31Updated last year
- OpenMM plugin to interface with XTB☆16Updated 2 months ago
- ☆58Updated 2 weeks ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- ☆20Updated last week
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated last week
- A Python toolkit for the analyis of lipid membrane simulations☆30Updated last month
- TUPÃ was developed to analyze electric field properties in molecular simulations☆20Updated 11 months ago
- ☆27Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- Physical validation of molecular simulations☆56Updated 2 weeks ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated 2 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 3 weeks ago
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Rigid Body Dynamics with OpenMM☆12Updated 6 years ago
- ☆13Updated 7 months ago
- OpenFF NAGL☆16Updated 2 weeks ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated 4 months ago
- OpenMM plugin for simulating electrochemical systems☆17Updated 6 months ago
- Fast continuum solvation based on domain decomposition☆23Updated last week
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago