https://github.com/molssi-seamm/forcefield_step

A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
https://github.com/molssi-seamm/forcefield_step

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: about 2 months ago
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A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.

• Host: GitHub
• URL: https://github.com/molssi-seamm/forcefield_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2018-01-21T01:17:25.000Z (almost 7 years ago)
• Default Branch: main
• Last Pushed: 2024-06-30T19:31:35.000Z (6 months ago)
• Last Synced: 2024-07-04T11:24:30.935Z (6 months ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: Python
• Homepage:
• Size: 8.36 MB
• Stars: 0
• Watchers: 1
• Forks: 2
• Open Issues: 1
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

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========================

SEAMM Forcefield Plug-in

========================

A SEAMM plug-in for setting up a forcefield or EAM potentials for

subsequent simulations.

This plug-in provides a graphical user interface (GUI) for choosing

the forcefield or EAM potentials use by subsequent simulation steps.

* Free software: BSD license

* Documentation: https://molssi-seamm.github.io/forcefield_step/index.html

Features

--------

* Support for PCFF class II forcefield.

* Support for OpenKIM and the potentials it supports.

* For OpenKIM potentials choice is managed through a periodic table

  interface, making it simple to find the right potentials.

Acknowledgements

----------------

This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

award ACI-1547580

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov