chrisjsewell / PyGauss
An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation
☆26Updated 2 years ago
Alternatives and similar repositories for PyGauss:
Users that are interested in PyGauss are comparing it to the libraries listed below
- Dihedral scanner with wavefront propagation☆33Updated last year
- Python version of the modified Seminario method code☆16Updated 4 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- ☆58Updated 2 weeks ago
- Physical validation of molecular simulations☆56Updated 2 weeks ago
- Molecular size calculation based on ellipsoid fitting over N conformers☆16Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 9 months ago
- MDAnalysis wrapper around Packmol☆31Updated last year
- ☆67Updated 3 weeks ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆63Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 9 months ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- ☆20Updated last week
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆68Updated this week
- Python script for command-line manipulation of molecules☆22Updated last year
- A class for conversion between zmatrices and cartesian coordinates☆33Updated 4 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Flexible storage of chemical topology for molecular simulation☆58Updated this week