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Messages - GIV

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Hello Prof. Dubbeldam,

I would like to use TraPPE – Explicit Hydrogen model to define a flexible di-n-propylamine molecule. For TraPPE-EH alkane models interaction sites for hydrogen are shifted from the atomic nuclei out to the C-H bond center. I would like to ask how can I set dummies in a molecule definition file?

Kind regards,
Ivan

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