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.