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About the charge used in dihedral fitting #31

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xiki-tempula opened this issue Dec 21, 2021 · 1 comment
Open

About the charge used in dihedral fitting #31

xiki-tempula opened this issue Dec 21, 2021 · 1 comment

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@xiki-tempula
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xiki-tempula commented Dec 21, 2021 •
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I wonder if the charges used in the dihedral fitting are symmetrised? For example, the three hydrogens in the methyl group would have the same partial charge during the fitting procedure.
@selimsami
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You are right, it seems they are not. I will work on an update.

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@xiki-tempula @selimsami