explicit solvent molecular dynamics

🎩 presto

python-based reactions in explicit solvent with trajectories via ONIOM

Introduction

presto is a Python 3-based package that runs QM/QM' molecular dynamics simulations of small organic molecules in spheres of explicit solvent (50-250 solvent molecules). presto is loosely based on Singleton’s PROGDYN, as described in recent publications on the nitration of toluene and hydrochlorination of dienes.

For more details, see the website.

IMPORTANT: presto is currently in "alpha": testing is ongoing and no guarantees as to correctness or API consistency can be made at this time. As of Summer 2021 the package works, but bugs are certainly present in a project of this size. If you are interesting in using presto or contributing as a developer, please let me know!

Details — further documentation for specific presto features, such as automatic solvation

Physical Validation — tests of presto's performance in the NVT or NVE ensembles

Config Files — anatomy of .yaml config files

This project is licensed under the GNU General Public License, Version 3.0. Please see LICENSE for full terms and conditions.

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