On Wed, Nov 30, 2011 at 2:09 PM, Hans Horn <[email protected]> wrote:
> Bob,
>
> $ display cell=555
> 0 atoms hidden
> (all 10 atoms shown)
>
> $ display cell=556
> 9 atoms hidden
>
>
exactly. So you would use
display cell=555 and not cell=556
if you want to remove that particular atom.
>
> Would you mind reiterating about what I should do about "REMARK 290".
>
> thx,
> H.
>
>
REMARK 290 allows you to specify the specific Jones-Faithful operators that
define a space group. CIF files generally provide these, and PDB files do
as well. I don't know what access you have to that. Check that message I
sent for the format. If you can't provide that, that's OK, but realize that
some space groups can have different settings, or different origins, so the
space group name itself (unless it is a Hall name) is not always sufficient.
Bob
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Robert M. Hanson
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it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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security threats, fraudulent activity, and more. Splunk takes this
data and makes sense of it. IT sense. And common sense.
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