autosolvate - Enabled frozen solute mode

What is in this version?

In this version, we added the functionality to freeze the solute during the MD simulation. This feature can be turned on in both the command line interface and GUI. Example is included in the documentation.

Full Changelog: https://github.com/Liu-group/AutoSolvate/compare/v0.1.3...v0.2.0

- Python
Published by ffangliu almost 4 years ago

autosolvate - Initial development release

What is in this version?

This version is an initial release of AutoSolvate with the major functionalities enabled in CLI and GUI: * Automatic solvent box and force field generation for arbitrary organic molecule in 5 different solvents * Automatic MD simulation setup and executiion * Microsolvated cluster extraction

The package is still under active development. A more stable version will be released later.

- Python
Published by ffangliu over 4 years ago