cp2k COMBINE_COLVAR/FUNCTION define exponential form function

Sun Tao taosun... at gmail.com
Fri Jan 20 04:19:28 UTC 2017

Dear All:

I am trying to set up some collective variables in cp2k. I need to 
calculate the exponential-form value of a defined collective variable, 
which is the distance between certain 2 atoms, the form is as the following:

f = 1/{1 + exp([distance(i, j) - 0.5]/1.5)}

Shall I define the CV as the following?

                ATOMS 1 5

          &END COLVAR
          FUNCTION 1/(1+exp((CV-0.5)/1.5))
          VARIABLES CV1 
          ERROR_LIMIT 1.0E-8


Or the correct form should be something else? Thanks ~


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