choderalab / torsionfitLinks
Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.
☆21Updated 4 years ago
Alternatives and similar repositories for torsionfit
Users that are interested in torsionfit are comparing it to the libraries listed below
Sorting:
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated this week
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Automatic MARTINI parametrization of small organic molecules☆68Updated 4 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆77Updated 2 weeks ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last month
- An example of how to write a plugin for OpenMM☆31Updated last year
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 10 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆114Updated 4 months ago
- Automatic Mutual Information Noise Omission☆15Updated 11 months ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Set up relative free energy calculations using a common scaffold☆24Updated last month
- A client interface to the QCArchive Project (read-only image of QCFractal)☆34Updated 2 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated last year
- 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…☆54Updated last year
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago