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Create UFFTemplateGenerator #284

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jchodera opened this issue Jun 27, 2023 · 0 comments
Open

Create UFFTemplateGenerator #284

jchodera opened this issue Jun 27, 2023 · 0 comments

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@jchodera
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Sometimes, we just want some parameters to simulate a small molecule. In principle, we could use the whole-perodic-table UFF (the Universal Force Field). RDKit has implemented this force field, and allows the parameters to be retrieved. We could retrieve those parameters and pack them into a residue template.
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@jchodera