Hi,
Unless I misunderstand you, you are selecting both water and sodium, so the
count should exceed the number of waters, right?
-Dan
On Thu, Sep 8, 2022 at 2:55 PM Matthew Guberman-Pfeffer via AMBER <
amber.ambermd.org> wrote:
> Dear Amber Community,
>
> The below CPPTRAJ command gives me raw RDF values that exceed the number
> of waters in the simulation box:
>
> radial out rdf.dat 0.1 15 :WAT,Na+ :1280 density 0.033456 intrdf
> intrdf.dat rawrdf rawrdf.dat bymol1
>
> Is it an imaging issue?
>
> What I’m really concerned about is the same command run on two different
> trajectories with identical counts of WAT and Na+ gives me raw RDF values
> that almost systematically differ by a factor of ~2. The only difference
> between the simulations is the temperature. I need to know if the
> difference is real.
>
> Best,
> Matthew
>
>
>
>
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Received on Thu Sep 08 2022 - 13:30:02 PDT
