Hello, guys
I have a question about airebo potential. I want to simulate toluene in water. If I use airebo potential for toluene, I need to specify the lj parameters between toluene and water. The airebo potential file gives the epsilon and sigma for C and H atom.
My question is that, should I use the same epsilon and sigma from airebo potential file for every C and H atom in toluene?
But in chemistry, the C and H atom in the methyl and the C and H atom in the benzene should not be treated the same. However, there is only one epsilon and sigma for C and H atom in airebo potential file.
Can anyone give me some explanations?
Thanks.