Forcefield-step

Latest version: v2024.1.10

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2024.1.10

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 pushing small angles apart, but not large enough to affect the minimum at 90º.

2023.9.14

- Fixed significant problems in yesterday's release, mainly the wrong units for torsions.
- Added CL&P parameters for 1-alkyl-3-methyl imidazolium cations

2023.9.13

* Parameters for TFSI - bis[(trifluoromethyl)sulfonyl]imide

2023.9.8

Added typing for the following functional groups, which were missed in the first implementation.
* cyclopropane -CH2-, -CHR-, and -CR2-
* hexafluorobenzene
* difluorobenzene
* bromobenzene
* iodobenzene
* thiophenol
* alkyl nitriles
* nitroalkanes
* nitrobenzene
* methylene in phenylacetonitrile
* corrections to methylene nitrile anion

2023.9.7.1

The typing for this and few other atom types were forgotten in the first round. More will be added soon for e.g. perfluorobenzene

2023.9.6

The Lennard-Jones repulsion added to the angle was not quite sufficient to stop it having a metastable structure with an FPF angle of ~40º.

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