openforcefield / open-forcefield-data
Datasets for open forcefield parameterization and development
☆11Updated 5 years ago
Alternatives and similar repositories for open-forcefield-data:
Users that are interested in open-forcefield-data are comparing it to the libraries listed below
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- For discussing and aggregating data for force field development☆15Updated 8 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 weeks ago
- Template-directed automatic generation of transition state structures.☆10Updated 8 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- MD trajectory server☆34Updated last year
- Modeling molecular ensembles with scalable data structures and parallel computing☆34Updated 2 months ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Updated 5 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Winter is coming...☆12Updated 6 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago
- Python package for generating Markov state models☆18Updated 2 years ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years 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…☆53Updated 11 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Tools for preparation and analysis of systems for molecular dynamics.☆24Updated 2 years ago
- Dihedral scanner with wavefront propagation☆33Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 7 months ago
- Basis sets, estimators and solvers for the variational approach of conformation dynamics. NOTE: the code has been merged with PyEMMA and …☆10Updated 8 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆20Updated 3 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆53Updated 3 years ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- Package for consistent reporting of relative free energy results☆39Updated 3 weeks ago
- ☆11Updated 11 months ago