Constrained Optimization
Posted: Wed Sep 18, 2013 6:03 pm
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.
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.