Author Topic: TraPPE-EH force field in molecule definitions  (Read 585 times)

GIV

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TraPPE-EH force field in molecule definitions
« on: October 23, 2019, 01:25:25 PM »
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

David Dubbeldam

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Re: TraPPE-EH force field in molecule definitions
« Reply #1 on: December 05, 2019, 04:28:53 PM »
Either use a model that puts the charge-centers on the atomic centers (OPLS) or if the molecule is small you can also make the whole molecule rigid.