From NWChem
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| 6:02:56 AM PDT - Tue, May 8th 2012 |
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Well, I think...
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I think I found two method to fix the atoms.
I found that I can give constraints about the geometry, with typing...
set geometry:actlist <integer list_of_center_numbers>
according to the Geometries document page,
"http://www.nwchem-sw.org/index.php/Release61:Geometry#Cartesian_coordinate_input"
I found one more method. If I want to fix atom 1 and 8 to 13,
constraints
fix atom 1 8:13
end
from "http://www.nwchem-sw.org/index.php/Constraints"
Am I right? Here I have another question. what's the difference between above two methods...?!
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Edited On 6:03:34 AM PDT - Tue, May 8th 2012 by Yjleedaniel
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