kzfm / pygamess
GAMESS wrapper for Python
☆45Updated last year
Alternatives and similar repositories for pygamess
Users that are interested in pygamess are comparing it to the libraries listed below
Sorting:
- Automation of computational chemistry tasks using GAMESS, Orca, PSI4 and Gaussian. Gamess tasks emphasise the use of FMO calculations.☆21Updated 3 weeks ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Fragment molecules for quantum mechanics torsion scans☆43Updated 2 weeks ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- psi4+RDKit☆101Updated this week
- OpenMM plugin to interface with PLUMED☆66Updated 2 months ago
- Program for revealing non-covalent interactions☆34Updated 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 last year
- Dihedral scanner with wavefront propagation☆33Updated 2 weeks ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated this week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆32Updated this week
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- ☆64Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- ☆20Updated 4 years ago
- A library that enables code interoperability via the MolSSI Driver Interface.☆33Updated 3 months ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆49Updated 11 months ago
- Physical validation of molecular simulations☆56Updated last month
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week