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
Sorting:
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 8 months ago
- Chemical perception tree automated exploration tool.☆19Updated 6 years ago
- Python bindings for TNG file format☆13Updated 6 months ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 5 months ago
- Physical validation of molecular simulations☆56Updated last month
- Main code repository for FATSLiM☆21Updated 3 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
- Dihedral scanner with wavefront propagation☆33Updated 2 weeks ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 7 months ago
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated 8 months ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated 5 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☆42Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated last week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 8 months ago
- Reads Gromacs EDR file to populate a pandas dataframe☆33Updated 6 months ago
- MD trajectory server☆34Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Copernicus☆17Updated 7 years ago