Forcefield-step

Latest version: v2024.6.30

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2024.6.29

* The ligpargen tool was missing a factor of 2 in the dihedral and improper parameters.
* Corrected the search paths for forcefields.
* Improved the documentation.

2024.6.28 -- Added customizable local forcefields and LigParGen interface.
* Added the machinery to handle local forcefield files in either
~/.seamm.d/data/Forcefields (personal) or ~/SEAMM/data/Forcefields (site).
* Added 'ligpargen' command to access custom parameters from the LigParGen service
at Yale University, ading them to the 'ligpargen.frc' personal forcefield, which
is automatically included in 'oplsaa.frc' if it exists.

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 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

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

2023.9.8

* 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

2023.9.6

* 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.

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