> By exploded I mean the coordinates of the atoms in the simulation are randomly
> placed what looks like a cubic box with bonds criss-crossing the box. So
> "exploded" in the sense that the configurations that come out are reminiscent
> of a simulation in which the energy has exploded and the molecule has gone all
> to heck.
This is what happens when there is a mismatch between the cooordinates and
the prmtop. If this doesn't happen on the first frame, usually it is
presence/absence of box information. --tec3
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Received on Thu Jul 12 2012 - 13:00:03 PDT
