Author Topic: ForceField Parameter for Carbon  (Read 108 times)

cud

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ForceField Parameter for Carbon
« on: February 22, 2021, 11:51:41 PM »
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

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Re: ForceField Parameter for Carbon
« Reply #1 on: March 06, 2021, 06:29:26 PM »
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

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Re: ForceField Parameter for Carbon
« Reply #2 on: March 06, 2021, 11:01:15 PM »
Thank you very much for making me aware of this basic situation that I have overlooked.