PBC and translation of molecules in openmm-dcdreporter
Posted: Thu Jul 14, 2016 1:20 pm
I think this question has been asked multiple times in the past, but I still have some confusion regarding this.
I'm trying to calculate MSD from my trajectory, but wasn't sure how openmm is reporting the coordinates with dcdreporter.
As I read the previous discussions, openmm does not wrap the molecule with the PBC unless one's using MCbarostat.
But from my recently generated nvt simulation in drudelangevinintegrator (my system has drude particles and customnbforce), the trajectory I got shows molecules to be always whole, but jumping across the periodic boundaries.
Any idea what could be the cause of the wrapped trajectory?
Thanks.
I'm trying to calculate MSD from my trajectory, but wasn't sure how openmm is reporting the coordinates with dcdreporter.
As I read the previous discussions, openmm does not wrap the molecule with the PBC unless one's using MCbarostat.
But from my recently generated nvt simulation in drudelangevinintegrator (my system has drude particles and customnbforce), the trajectory I got shows molecules to be always whole, but jumping across the periodic boundaries.
Any idea what could be the cause of the wrapped trajectory?
Thanks.