A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations.
Project description
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.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award ACI-1547580
History
- 2023.5.1 – Fixed bug in Lithium battery forcefield
Fixed a typo in the angle type unit line which caused a crash
- 2023.4.6 – Added Lithium battery forcefield
An initial set of parameters for cathode materials, specifically LiCoO2.
- 2023.2.13 – Added OPLS-AA forcefield
Added parameters for OPLS-AA along with some extra parameters for ionic liquids * PF6- * ethylene carbonate (EC) and fluoronated EC (FEC)
Added atom-typing templates for most of OPLS-AA. Still missing a few and amino acids and DNA not yet tested.
Added extensive, almost-complete testing, for OPLS-AA
2021.2.10 (10 February 2021)
Updated the README file to give a better description.
Updated the short description in setup.py to work with the new installer.
Added keywords for better searchability.
2020.8.1 (1 August 2020)
Added support for OpenKIM potentials in LAMMPS
0.9.1 (24 May 2020)
Added the specialized NaCl_water forcefield for testing the MolSSI Driver Interface (MDI) metadynamics driver.
0.9 (15 April 2020)
Internal changes for compatibility
0.1.0 (24 December 2017)
First release on PyPI.
Release history Release notifications | RSS feed
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