kbsezginel / Moleidoscope
Molecular kaleidoscope
☆15Updated 6 years ago
Alternatives and similar repositories for Moleidoscope:
Users that are interested in Moleidoscope are comparing it to the libraries listed below
- Python bindings for TNG file format☆13Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 11 months ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- Analyse Rotational Diffusion Tensor from MD Simulations☆16Updated 3 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Dihedral scanner with wavefront propagation☆32Updated 9 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆41Updated 4 months ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆13Updated 5 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 3 months ago
- A Framework for Database Accelerated Quantum Chemistry☆10Updated 6 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 5 months ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 7 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆39Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated this week
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Automated workflow to predict multireference character of molecules in quantum chemistry calculation☆20Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- helPME: an efficient library for particle mesh Ewald☆27Updated 2 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- ☆57Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆18Updated 2 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆20Updated 3 years ago
- Yet Another extended Hueckel Molecular Orbital Package☆20Updated 9 months ago
- ☆11Updated 8 months ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11Updated 8 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Python implementation of the umbrella integration method for potential of mean force (PMF) calculations☆15Updated 5 years ago