Hi,
because this was a mistake generated by me. In a normal xyz file the
second line is just the molecule name. But for reading the xyz file
actually it does not matter whether it has this 0.00000 or not. But
I think since this is a test xyz file it would be good to remove it
so that it looks like a normal xyz file.
Best,
Han
On Jun 17, 2011, at 10:47 AM, Edward d'Auvergne wrote:
Hi,
Would you be able to explain why the 0.00000 was removed?
Cheers,
Edward
On 17 June 2011 10:41, Han Sun <[email protected]>
wrote:
Follow-up Comment #12, task #7404 (project relax):
Modifying test_suite/shared_data/structures/Indol_test.xyz
This is Han's patch https://gna.org/task/download.php?
file_id=13244 attached
to the task
http://gna.org/task/?7404.
In the test_suite/shared_data/structures/Indol_test.xyz 0.00000
after the
molecule name was removed.
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