grimme-lab / CPCM-X
Extended conductor-like polarizable continuum solvation model
☆19Updated last month
Alternatives and similar repositories for CPCM-X:
Users that are interested in CPCM-X are comparing it to the libraries listed below
- Dynamic Radii Adjustment for COntinuum Solvation☆13Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- ☆21Updated last month
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆14Updated 8 months ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated 2 weeks ago
- This is the repository corresponding to the TS-tools project.☆22Updated last month
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 7 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- QM/MM Study Group☆14Updated 6 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆50Updated 9 months ago
- ☆11Updated last year
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago
- Dihedral scanner with wavefront propagation☆33Updated this week
- MLP training for molecular systems☆46Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Let's benchmark quantum chemistry packages!☆19Updated 4 years ago
- A lightweight script to make vector images of molecules☆12Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year