[gmx-developers] Molecular vs atomic virial

[ramon at juguete.quim.ucm.es]

As I came late to this discussion, I do not fully understand it.

>From the point of view of a molecular dynamics program, it is
logical to consider atomic virial. Conceptually there is no such
thing as a molecule for MD, only atoms bound by forces and constraints.

What is the problem with working with atomic virial and pressure?

Ramon