I was trying to get parameters for fluorinated carbons/thiols. LigParGen give correct parameters for LJ, bond, angles (consistent with previous paper by Watkins and Jorgensen, J. Phys. Chem. A 2001, 105, 4118-4125). The charges are different, which is fine because it is recalculated.
My question is:
Why dihedral potentials are so different? In fact, parameter for F-CF-CF-CF are 0, 0, 0, 0. Is it some issue of LigParGen?
Hi Leela,
I was trying to get parameters for fluorinated carbons/thiols. LigParGen give correct parameters for LJ, bond, angles (consistent with previous paper by Watkins and Jorgensen, J. Phys. Chem. A 2001, 105, 4118-4125). The charges are different, which is fine because it is recalculated. My question is: Why dihedral potentials are so different? In fact, parameter for F-CF-CF-CF are 0, 0, 0, 0. Is it some issue of LigParGen?
UNK_849407.lmp.txt UNK_849407.pdb.txt
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