Command-line and library interface for analysis routines in Molecular Dynamics
Project description
taurenmd
This is an experimental project.
Command-line and library interface for analysis routines in Molecular Dynamics.
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.
Available interfaces
The following interfaces are available, access them through the command-line:
taurenmd_cif2noHOH
taurenmd_traj2pdb
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!
Changelog
0.0.0 (2019-10-15)
First release on PyPI.
Project details
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