am i able to freeze atoms in geo opt?
power... at gmail.com
Sun Mar 28 10:00:13 UTC 2010
I've met with cp2k during the workshop in Bogazici University and now
trying to apply what we have seen but i'm having some problems about
I want yo make a geometry optimization but the point is, the spesific
molecule i'm trying to work on is formed of a few layers and i do not
want the seperate layers to move during the calculation process.
Otherwise, computer gives an error after 3 hours. I know that we have
the option "fix atoms" but as i understand, this is applicable for mm
and qmmm. Is it possible to use the same command to fix atoms in geo
opt? If so, how am i to define multiple fixing areas?
I would be appreciated if you could help.
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