MolSysMT

Installation | Documentation | License | Credits | Team

Molecular Systems Multi-Tool

This library was thought as a humble frontend to make the life of a computational molecular biology lab, the UIBCDF, easier. MolSysMT is design to cover specific needs, or to speed up workflows, when you are working with tools such as:

• MDTraj
• MDAnalysis
• PDBFix
• OpenMM
• Yank
• HTMD
• PyEmma
• ParmEd
• NGLview
• pdbtools?

Although MolSysMT was not concived to do what other tools do better, this toolkit can be used alone to do few simple tasks.

All credit should be given to the developers and mantainers of these former packages and the libraries they depend on.

Molecular Systems:

• Aqui deberia de ir todo el tema de la creacion del sistema molecular junto con parametros y topologia
• Deberia tambien estar esto preparado para trabajar con moleculas como ligandos.

poner ParmEd y OpenBabel: parmed.github.io http://openbabel.org/wiki/Main_Page

pdbfixer

Molecular Dynamics:

Installation

Dependencies

-Fortran Compiler (gfortran or intel fortran compiler) -Lapack ('conda install lapack' would work?)

Other python packages as those mentioned here(link to section) and included in this list(file).

Conda

Updating

GitHub

git clone git@github.com:UIBCDF/MolSysMT.git
cd MolSysMT
python setup.py develop

pip uninstall molsysmt

Updating

To be written

Documentation

http://www.uibcdf.org/MolSysMT/

License

Credits

All credit should be given to the developers and mantainers of the following tools and dependencies:

...

Team

Responsables

Diego Prada Gracia
Liliana M. Moreno Vargas

Contributors

...

Citation

Last version DOI:

Cite the last version with the following DOI provided by Zenodo:

Cite all versions?

You can cite all versions by using the following DOI. This DOI represents all versions, and will always resolve to the latest one:

Acknowledgments and Copyright

Copyright

Copyright (c) 2021, UIBCDF

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.5.