On Mon, Dec 21, 2020, Syeda Amna Arshi wrote:
>I think that my complex has been moving out of the octahedron water box
>(TIP3PBOX) during the simulation, it looks like part of the complex goes
>out of the box at many points.
This is expected: the complex is just drifting into a neighboring unit
cell. See the autoimage command in cpptraj, which will pack molecules
back into a single unit cell, making it easier to visualize.
....dac
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Received on Mon Dec 21 2020 - 05:30:02 PST
