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.