On Tue, Aug 16, 2016, Neha Gandhi wrote:
> I did minimization on a unit cell of HAP. It works fine with or without
> restraints. The trouble starts when I prepare a supercell 15x15x4 size.
What, exactly, did you do to "prepare a supercell 15x15x4 size"?
Also, how, exactly, did you you conclude that there were no overlaps in your
structure?
Remember to try to report exactly what you did (what the commands were, what
the results were). What you have been reporting is what you intended
to do, which might not (in this case: probably does not) correspond with what
you actually did.
...dac
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Received on Tue Aug 16 2016 - 05:30:03 PDT
