kzfm / pygamessLinks
GAMESS wrapper for Python
☆46Updated 3 weeks ago
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.☆24Updated 7 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆29Updated last week
- Physical validation of molecular simulations☆57Updated 2 months ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Dihedral scanner with wavefront propagation☆35Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆95Updated last week
- ☆61Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- psi4+RDKit☆104Updated 6 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆103Updated last year
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 weeks 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
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆47Updated last week
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 5 years ago
- OpenMM plugin to interface with PLUMED☆71Updated last month
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 2 weeks ago