[gmx-users] LJ combination

[Mark Abraham]

이선주 wrote:
> Dear Gromacs people
>  
> I am trying to use different combination rules for LJ interaction of 
> certain pair of atoms.
> For that I was testing if the two different combination rule resulted in 
> the same potential energy.
> However, the potential energy calculated by combining C(12) and C(6) and 
> that by combining sigma and epsilon was different.
> Is it normal or might I have made mistake?

You certainly did if you combined the same pair of numbers with the two
different rules.

Mark