[Ifeffit] P 1 space group

scalvin at slc.edu scalvin at slc.edu
Sun Oct 2 13:33:36 CDT 2005


Hi all,

So there are clearly quite a few of these who use this trick, and the
common work-around of using not quite cubic parameters suggests to me that
Atoms should preferentially not be fighting us on this one. When you have
time, Bruce, is it possible to make it so that Atoms doesn't prevent P1
having a=b=c and alpha=beta=gamma=90 (maybe just a warning)?
Alternatively, Rick Reeder suggested a "molecular" option on the Atoms
page that turns off the periodicity altogether and just lets users enter
coordinates in angstroms.

This is low-priority stuff, of course, since there are multiple simple
work-arounds available.

--Scott Calvin
Sarah Lawrence College

> Scott,
>
> I use a P1 cell with parameters a=10.0001  b=10.0002
>  c=10.0003  alpha=90.001  beta=90.002  gamma=90.003 with no
> complaints.
>




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