Thermal Integration with combin_colvar

stclair leili... at gmail.com
Sat Oct 14 20:52:22 UTC 2017


Dear CP2K user and developer,

I have followed NaCl example to calculate free energy. But for my system, 
the reaction coordinate need s to set as the sum of two distances (like 
r12+r34).
I saw in metadynamics, such collective variable can be fulfilled via 
'combin_colvar'. Is that possible to use it as CV in thermal integration? 
If it is, how to do it?


Thank you in advance.
Lei
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