taurenmd 0.2.0

Command-line and library interface for analysis routines in Molecular Dynamics

taurenmd

Command-line and library interface for analysis routines in Molecular Dynamics. This is an experimental project.

Documentation

Read the documentation: https://taurenmd.readthedocs.io

Dependencies

taurenmd wraps around high performance Molecular Dynamics analysis libraries, such as: MDTraj, MDAnalysis, OpenMM (and implementing others…); and it contains its own routines for data representation and export, such as curated plotting templates through matplotlib.

Citing

When using and citing taurenmd, you SHOULD by all means cite the Molecular Dynamics (MD) analysis libraries upon which taurenmd wraps. Please read through each project’s documentation to understand how to cite them; these projects are linked in the Dependencies header.

Acknowledges

The concept of this project is largely inspired in the pdb-tools one script one action idea. Thanks to JoaoRodrigues for all the mentoring on MD! CI in this repository provided by cookiecutter-pylibrary with final setup by me.

Changelog

0.2.0 (2019-10-26)

• added cli_report

0.1.1 (2019-10-26)

• corrected libio

• trajectory loads based on MDAnalysis now read and concatenate multiple trajectories.

0.1.0 (2019-10-26)

• added interfaces: - trajedit - noSol - imagemol - rmsd - cli template

0.0.0 (2019-10-15)

• First release on PyPI.