The mol2 file contains:
@<TRIPOS>CRYSIN
9.88140 4.88480 12.02160 90.00000 90.49350 90.00000 14 1
OK, here's the deal: This is not enough information, at least for Jmol.
Jmol doesn't have a full library of all the possible spacegroups AND
setting options (14 1 here) and generally prefers Hall symbols. Note
that the file does not include fractional coordinates, either. But you
can still use the data. Just supply the needed information on the LOAD line:
load "t.mol2" {1 1 1} spacegroup "P21/c" unitcell {9.88140 4.88480
12.02160 90.00000 90.49350 90.00000 }
or
load "t.mol2" {1 1 1} spacegroup "P 21/n 1 1" unitcell {9.88140
4.88480 12.02160 90.00000 90.49350 90.00000 }
By the way, with this file the following wildcards may be of use:
connect; hide (?2*)
I tried a couple of space groups, and none of them work properly. Let me
know if there is still something wrong with Jmol in this regard. Maybe
an origin problem?
Bob
Aidan Heerdegen wrote:
>I am trying to load a mol2 file into jmol and get it to automatically
>produce adjacent cells, like so:
>
>load meme3_both.mol2 {2 2 2}
>
>This does not work on v11.0 (dated Feb 9 2007) or 11.1.13 (dated 15th
>Feb 2007). Should it?
>
>This is a mol2 file produced by Mercury (from the CCDC). If I save it
>as PDB instead I can get the unit cell expansion, like so:
>
>load meme3_both.pdb {2 2 2}
>
>Both files are available:
>
>http://rsc.anu.edu.au/~aidan/meme3_both.mol2
>
>http://rsc.anu.edu.au/~aidan/meme3_both.pdb
>
>(NB: PDB is no good for me, I need to use mol2 files)
>
>Should I submit a feature request?
>
>By the way, thanks for all the hard work Bob! I haven't been keeping
>up with the Jmol lists for the past few months and you have done
>amazing things in that time. Thanks heaps.
>
>Cheerio
>
>Aidan
>
>--
>Research School of Chemistry
>Australian National University
>ACT 0200, Australia
>
>
>
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