openmm / openmmexamplepluginLinks
An example of how to write a plugin for OpenMM
☆31Updated 2 years ago
Alternatives and similar repositories for openmmexampleplugin
Users that are interested in openmmexampleplugin are comparing it to the libraries listed below
Sorting:
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated last week
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- OpenMM plugin to define forces with neural networks☆32Updated 6 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆105Updated last year
- High level API for using machine learning models in OpenMM simulations☆141Updated last week
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 4 years ago
- Systematic force field optimization.☆157Updated last year
- ☆61Updated 6 months ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- ☆86Updated 3 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- High-performance operations for neural network potentials☆99Updated 2 months ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- Automatic MARTINI parametrization of small organic molecules☆72Updated 8 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆114Updated 2 weeks ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Updated 3 years ago
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last month
- Physical validation of molecular simulations☆57Updated last month
- A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …☆117Updated 7 years ago
- learning coarse-grained force fields☆65Updated 4 years ago
- Molecular structure optimizer☆130Updated 3 years ago
- Fast PBC wrapping and unwrapping for VMD☆24Updated last year
- Best Practices article intended for LiveCoMS☆42Updated 6 years ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated last week