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Define
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Up to a million dummy atoms
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Topic: Up to a million dummy atoms (Read 7490 times)
Zessin
Newbie
Posts: 2
Karma: +0/-0
Up to a million dummy atoms
«
on:
August 07, 2009, 01:24:46 PM »
Hi!
Is there a way to tell the program, that dummy atoms don't count as atoms?
I wanted to do a calculation on up to a million dummy atoms, but define dies with "too many atoms". Non-dummy atom numer is 8-60, so the normal calculation works fine.
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christof.haettig
Global Moderator
Sr. Member
Posts: 291
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Re: Up to a million dummy atoms
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Reply #1 on:
November 18, 2010, 06:03:23 PM »
Why do you need 1 million dummy atoms?
Christof
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Zessin
Newbie
Posts: 2
Karma: +0/-0
Re: Up to a million dummy atoms
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Reply #2 on:
November 18, 2010, 10:46:58 PM »
I want to do NICS-calculations on a grid.
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uwe
Global Moderator
Hero Member
Posts: 560
Karma: +0/-0
Re: Up to a million dummy atoms
«
Reply #3 on:
November 19, 2010, 11:08:48 AM »
Hi,
dummies are always treated as atoms and can have charge, mass, a basis set, etc. So with the huge binary version you are currently limited to 1400 atoms. A larger version can be requested from COSMOlogic, but I am not sure if it is technically possible to really have a million dummy atoms. By the way: Do you need a basis set at the dummies? NICS 'far' away from the molecule or 'not so far away' but without basis set are most likely not giving any reasonable data, I think
Regards,
Uwe
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Up to a million dummy atoms