I see papers using VASP to perform constrained optimization (e.g. fixed bond lengths between atom) to get transition states. See for example, this paper. http://pubs.acs.org/doi/pdf/10.1021/ja408314k
You can constrain atom positions in x, y, or z directions, but this is not the same as constraining bond lengths. I don't see anything in the manual except constrained molecular dynamics. How does one perform constrained optimization with VASP?
Thank you.
Constrained Optimization
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aarondesk
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Constrained Optimization
Last edited by aarondesk on Wed Sep 18, 2013 6:03 pm, edited 1 time in total.
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admin
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Constrained Optimization
This is not a feature of the VASP distributed by VASP-group. The authors of that paper use their own alhorythms to constrain atomic positions.
Last edited by admin on Thu Sep 19, 2013 10:49 am, edited 1 time in total.