explicit solvent molecular dynamics
Project description
🎩 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!
Further Reading
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
License
This project is licensed under the GNU General Public License, Version 3.0. Please see LICENSE for full terms and conditions.
Copyright 2021 by Corin Wagen
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