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Is it possible to combine multiple forcefields to parametrise the same molecule? #594

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iGulitch opened this issue Nov 25, 2024 · 0 comments
Open

Is it possible to combine multiple forcefields to parametrise the same molecule? #594

iGulitch opened this issue Nov 25, 2024 · 0 comments

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@iGulitch
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In principle, the question is formulated in the header. What I mean is if it's possible to use two different xml files [ that hopefully have no conflicts ] to define a force-field for the same molecule? I'm interested since on top of the default oplsaa.xml I might have some add-ons that I would like to use without modifying the original file.
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@iGulitch