palmiche 0.0.0a4

A python package for automation of MD simulations

Documentation

Description

This package is a product of my PhD scripting needs. It is not meant to be (for now) a proper python package with as few bugs as possible and reaching compatibility in a lot of ecosystems. However, I am continually updating it and making more and more clear documentation, therefore you could find some inspiration on my code to create your own scripts, (as well as I did on many other codes to create Palmiche).

Nevertheless, all your ideas and suggestions are very welcome and for sure I will take them into account to improve Palmiche.

What for?

Palmiche is a group of scripts that could be used for Molecular Dynamic simulations (launch and analysis), docking and other chemoinformatic operations. The idea is automate the whole pipeline and improve productivity and transferability.

Documentation

The installation instructions, documentation and tutorials can be found online on ReadTheDocs.

Issues

If you have found a bug, please open an issue on the GitHub Issues.

Discussion

If you have questions on how to use Palmiche, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions.

Citing Palmiche

Please refer to the citation page on the documentation.