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Update the vdw radii to the ones from Bondi #119

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merged 2 commits into from
Sep 26, 2018
Merged

Update the vdw radii to the ones from Bondi #119

merged 2 commits into from
Sep 26, 2018

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jbarnoud
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Use the radii from Bondi except for the hydrogen. These are the same radii used by VMD. In practice I git better graph on the few protein I tested.

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@pckroon pckroon left a comment

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Code looks good

vermouth/processors/make_bonds.py Show resolved Hide resolved
@pckroon pckroon merged commit 16b361c into master Sep 26, 2018
@pckroon pckroon deleted the try-bondi branch June 3, 2020 09:41
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2 participants