FES and thermodynamic integration

Christopher O'Brien cjobr... at gmail.com
Wed Dec 9 18:40:40 UTC 2015

CP2K users,
When using the FES generation tool with the 'integrated-fes' option, can I 
find the transition state free energy barrier by finding the difference 
between the initial and maximum energy in the minimum energy path 
discovered with the find-path option?

Or, do I need to thermodynamically integrate between the initial and 
transition state to obtain the difference in free energy? 

If I am using only a single COLVAR, do I need to preform thermodynamic 
integration to find the free energy difference for the reaction? 

More specifically, concerning the metadynamics FES generation tool, when 
using the 'integrated-fes' option, is it performing the integration 
specified in Laio and Parrinello 99 (20) 12562 
(http://dx.doi.org/10.1073/pnas.202427399) from 2002? How does it do this 

Thanks for any help you may offer,
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