relaxed PES scan

marci marc... at pci.uzh.ch
Sun Mar 17 23:51:53 CET 2013


Dear Li,

I am not sure on what you exactly mean by "relaxed PES scan".
However, geometry optimizations with constrained collective variables are 
not possible within cp2k.
Though, you should easily find input examples for NEB optimizations and for 
constrained MD calculations.
These two methods could help you to explore the energy profile along one 
transformation pathway.

Kind regards
Marcella

On Saturday, March 16, 2013 9:06:28 PM UTC+1, Li Li wrote:
>
> Dear all,
>
> I am new to CP2K and I would like to do a relaxed PES scan of a distance 
> collective variable.  I searched the example input files in the 
> optimize_input/regtest-1, but I could not find it.  Can some one help me 
> with this?  I appreciate it very much.
>
> Best,
> Li
>
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