I’ve noticed Avogadro prints $CONTRL COORD=CART UNITS=ANGS $END
as it exports into “gamess input” format. I guess this stems from openbabel. In the recent versions of GAMESS COORD=CART became an obsoleted keyword, and COORD=UNIQUE are used as a default. I saw in GAMESS mailing list that COORD=CART has confounded some users, since it involves some reorientation of the principal axis by GAMESS during the run. Maybe it would be a good idea to change the keyword to UNIQUE, or to remove altogether?
Vis
On Oct 26, 2009, at 8:02 AM, Visvaldas K. wrote:
and COORD=UNIQUE are used as a default. I saw in GAMESS mailing list
that COORD=CART has confounded some users, since it involves some
reorientation of the principal axis by GAMESS during the run. Maybe
it would be a good idea to change the keyword to UNIQUE, or to
remove altogether?
The GAMESS input generator was contributed largely by a student
working with the GAMESS developers, AFAIK. If there are suggestions to
improve the generator, we’d be open to them. Reading the manual (for
some translations), I see many keywords have changed recently.
If you’re willing to make up a list of GAMESS keywords to revise,
please send it to me, or post a feature request on the SourceForge
page and we’ll handle it.
Thanks!
-Geoff
I just realized this is more relevant to openbabel than for Avogadro.
I meant not the GAMESS input builder in Avogadro,
but the “gamin” babel format, as in
babel -ipdb foo.pdb -ogamin foo.inp
(Exactly same result happens in Avogadro via “Save as” menu)
The generated file consists of $DATA (which is fine) and a line.
$CONTRL COORD=CART UNITS=ANGS $END
What I was saying earlier, this line needs to be changed to
$CONTRL COORD=UNIQUE UNITS=ANGS $END, or maybe removed altogether since
those are the defaults.
A potential pitfall for the default COORD=UNIQUE is that it assumes symmetry-unique coordinates, but since the symmetry is generated C1 by default, I don’t think it’s a problem…