openforcefield / open-forcefield-group
For discussing and aggregating data for force field development
☆15Updated 8 years ago
Alternatives and similar repositories for open-forcefield-group:
Users that are interested in open-forcefield-group are comparing it to the libraries listed below
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Python bindings for TNG file format☆13Updated 5 months ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- Main code repository for FATSLiM☆21Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 7 months ago
- a logistics and persistence engine for the analysis of molecular dynamics trajectories☆30Updated 5 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 weeks ago
- Dihedral scanner with wavefront propagation☆33Updated last year
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆78Updated 7 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆43Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Physical validation of molecular simulations☆56Updated 2 weeks ago
- Simple library for reading trajectory coordinates☆17Updated 8 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 5 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆63Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- MD trajectory server☆34Updated last year
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 months ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 7 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 6 months ago
- Datasets for open forcefield parameterization and development☆11Updated 5 years ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated 5 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆71Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated this week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆60Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year