[gmx-users] pbc off

[jwillcox at andrew.cmu.edu]

Hey everyone,

If I ran my simulations with periodic boundary conditions, is there a way
in Gromacs to get a trajectory file tracking the diffusion of the
molecules in the first time frame (i.e. not allow them to exit one side of
the box and reenter the other side)?

If not, can I specify this in the run parameters before doing the simulation?

Thanks!

Jon