sciapp / pyMolDyn
A molecule viewer with cavity computation
☆16Updated last month
Alternatives and similar repositories for pyMolDyn:
Users that are interested in pyMolDyn are comparing it to the libraries listed below
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- ☆20Updated this week
- Python program for aggregation and reaction☆21Updated 6 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- ☆13Updated 7 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- A simple Lennard-Jones molecular dynamics software☆25Updated 9 months ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 2 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 weeks ago
- Databases and Interoperability in Quantum Chemistry☆13Updated 7 years ago
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- Data generation and submission scripts for the QCArchive ecosystem.☆35Updated this week
- 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 simple cube file viewer based on pythreejs☆24Updated last year
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- Coarse-graining potentials from atomistic references made easy☆26Updated 3 years ago
- ARC - Automatic Rate Calculator☆45Updated last week
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated 11 months ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Extended conductor-like polarizable continuum solvation model☆19Updated last month
- ☆46Updated 7 months ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated 2 weeks ago
- Package for reading, analysis and visualization of metadynamics HILLS☆34Updated last year
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆19Updated last year