[CP2K:1010] reaction profile

Teodoro Laino teodor... at gmail.com
Wed May 7 15:55:18 UTC 2008

Dear Francesco,

there's no best method for such calculations. Experience accounts for  
more than half..
Anyway, assuming that you have some confidence with the code (CP2K)  
and in general with free energy methodologies,
at the moment you can try:

1) Metadynamics
2) Umbrella sampling (not directly implemented in cp2k but you can  
easily do umbrella sampling with external scripting programs)
3) Thermodynamics integration (you can use cp2k to get the forces on  
the constraint, and control everything with external scripts)


On 7 May 2008, at 17:43, Francesco wrote:

> Which is the best method to get it with cp2k ?

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