On Tue, Dec 27, 2016, Chris Moth wrote:
> Is there any chance this is a long simulation, and the "missing waters"
> have wandered into other periodic cells - and you not wrapped them back
> into the main cell for analysis?
>
> Are the dimensions of the simulation cell also changing dramatically
> between AMBER and GROMACS?
Or, what is pretty much the same thing: what are the densities of the two
simulations? But Chris' suggestion seems like the first one to rule in or
out.
....dac
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Received on Tue Dec 27 2016 - 18:30:03 PST
