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ForceField Parameter for Carbon

Started by cud, February 22, 2021, 11:51:41 PM

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cud

Hello Dear Dubbeldam,

LJ parameter for Carbon is defined as "47.8562   3.47299" in CrystalGenerator forcefield. I think this is form Dreiding. When I see the original Dreiding paper, I realized that the Carbon defined as "0.0951(47.85648) 3.8983". There is nothing wrong with the first parameter but second parameter is different.

Is this just a typo or is there a difference that I don't notice? Or do the parameters come from a different study? If so, what is the title of that work?

Thank you for your precious time.

David Dubbeldam

The potential is defined differently in DREIDING. If you use it in the formula of the LJ with the most common form, then you need to convert sigma.

cud

Thank you very much for making me aware of this basic situation that I have overlooked.