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Force halving #22

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skfegan opened this issue Jun 13, 2024 · 1 comment
Open

Force halving #22

skfegan opened this issue Jun 13, 2024 · 1 comment

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@skfegan
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skfegan commented Jun 13, 2024

For correlated forces, the correlation is taken into account in the correlation matrix.

For independent forces, we want to avoid double counting, so force halving should be used. I think this should apply to all the torques (all the rotational motions are approximated as uncorrelated) and translational motion at the whole molecule level.

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skfegan commented Jun 13, 2024

This only applies to the vibrational entropy terms.

skfegan added a commit that referenced this issue Jun 13, 2024
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