Hi all,
Does anyone have Lennard Jones Parameters (lj/cut coefficients) between three atom types Carbon-Nitrogen and Hydrogen?
Hi all,
Does anyone have Lennard Jones Parameters (lj/cut coefficients) between three atom types Carbon-Nitrogen and Hydrogen?
Yes and no. Please read up on how classical force fields are parameterized and realize how ridiculous your inquiry is.
Axel
To elaborate a bit more, there are many (different) sets of parameters for each of those elements, but they are specific on the particular environment (e.g. a carbonyl carbon has different parameters than a hydrocarbon one) and usually they also require assigning partial charges and thus require a different pair_style.
Pure lennard-jones only works reasonably well for noble gases.