Can the compute group/group command calculate the lennard -jones interactions between two groups of atoms completely?
I have tried this below command but I’m not sure .
compute group ext group/group int
sincerely
Can the compute group/group command calculate the lennard -jones interactions between two groups of atoms completely?
I have tried this below command but I’m not sure .
compute group ext group/group int
sincerely
The group/group compute does exactly what is described in the manual about it. If you don’t trust that, set up a test case where you can compute the results manually and compare.
Axel.