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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
=======
History
=======
2024.1.10 -- Fixed PF6- issue in CL&P forcefield
* The angle parameters for PF6- in the CL&P forcefield only work if the 180º F-P-F
angles are not included in the calculation. Replacing them with an equivalent
periodic SHAPES-like potential almost works; however, since 0º is a valid angle and
there are no 1-3 nonbonds, nothing keeps the F atoms apart. This is solved using a
tabulated potential based on the SHAPES potential but with an added 1-3 repulsion
large enough that the gradient is always pusing small angles apart, but not large
enough to affect the minimum at 90º.
2023.9.14 -- Fixed errors! And added C2mim to test.
* The units of the torsions were incorrect in the last implementation.
* Added parameters for 1-alkyl-3-methylimidazolium cations from JCP 108, 2038 (2004)
* Tested much more thoroughly.
2023.9.13 -- Added parameters for TFSI to CL&P/OPLSAA
* Parameters for TFSI - bis[(trifluoromethyl)sulfonyl]imide
2023.9.8 -- Added more typing for OPLS-AA
* cyclopropane -CH2-, -CHR-, and -CR2-
* hexafluorobenzene
* difluorobenzene
* bromobenzene
* iodobenzene
* thiophenol
* alkyl nitriles
* nitroalkanes
* nitrobenzene
* methylene in phenylacetonitrile
* corrections to methylene nitrile anion
2023.9.7 -- Added typing in OPLS_AA for fluorobenzene
2023.9.6 -- Fixed issue with PF6- geometry
* The Lennard-Jones repulsive term added to the F-P-F angle was too weak, allowing the
structure to get trapped in a symmetric state with ~40º angles.
2023.8.27 -- Fixed issue with angle in octahedral systems
* The SHAPES-type simple fourier potential used for octahedral complexes has a fals
minimim at 0º. Added a LJ 1/R^12 repulsive term between the two end atoms of the
angle to prevent small angles. This required using tabulated potentials in LAMMPS.
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.
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