openforcefield / smartyLinks
Chemical perception tree automated exploration tool.
☆19Updated 7 years ago
Alternatives and similar repositories for smarty
Users that are interested in smarty are comparing it to the libraries listed below
Sorting:
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Updated 2 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆78Updated 3 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated 2 weeks ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆44Updated 4 years ago
- OpenMM plugin to interface with PLUMED☆69Updated 8 months 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…☆55Updated last year
- Dihedral scanner with wavefront propagation☆34Updated 5 months ago
- psi4+RDKit☆102Updated 5 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Physical validation of molecular simulations☆57Updated 3 weeks ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated last year
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆22Updated 4 years ago
- Package for consistent reporting of relative free energy results☆40Updated last week
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 3 weeks ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Δ-QML for medicinal chemistry☆103Updated 5 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 4 months ago
- Advanced toolkit for binding free energy calculations☆33Updated last month
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- For discussing and aggregating data for force field development☆15Updated 9 years ago