[gmx-users] Interaction across PBC

[Steven Neumann]

Dear Gmx users,


My protien has got some strong acidic and strong basic parts. I fold and
unfold my protein with different temperaturss. I bserved high affinity of
those regions towards each other, they are very close to each other over
the simulation.

How can I possibly check whether my two regions do not interact across the
boundary conditions with such high affinity?

Steven