timvdm / Avogadro-Packmol-Extension
An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.
☆11Updated 14 years ago
Alternatives and similar repositories for Avogadro-Packmol-Extension:
Users that are interested in Avogadro-Packmol-Extension are comparing it to the libraries listed below
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Tools for ThermoML parsing☆20Updated 3 years ago
- Python wrapper for packmol molecule packing program☆10Updated 9 years ago
- Computational Chemistry Input Generator☆43Updated 3 months ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- Python program for aggregation and reaction☆21Updated 4 months ago
- Zeobuilder is an extensible GUI-toolkit for molecular model construction.☆12Updated 6 years ago
- Playmol is a(nother) software for building molecular models☆18Updated last year
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- ☆11Updated 9 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 4 months ago
- The future of Packmol☆29Updated 3 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆15Updated 9 months ago
- quantum chemistry common driver and databases☆16Updated 2 years ago
- kinetic isotope effect prediction with Gaussian☆15Updated last year
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 10 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 2 months ago
- Repository of the gromacstutorials webpage☆11Updated 6 months ago
- Electronegativity equilibration model for atomic partial charges☆15Updated this week
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- MDAnalysis wrapper around Packmol☆29Updated last year