collective variable range in graph.popt

Raghav raghavs... at
Sat Jul 7 02:46:22 UTC 2018

Dear cp2k users,

                        I am creating free energy surface for a 
metadynamics run using *graph.popt* tool but I dont know how to change the 
range of the collective variables in the fes.dat file? I am using *graph.popt 
-cp2k -ndim 2 -ndw 1 2 -file glucose-1.restart* for generating fes.dat file 
but it takes the range of (0.000 , 0.217) for CV1 and (0.000 , 0.756) for 
CV2 automatically. How can I change the range to (0.000 , 0.02) for CV1 and 
(0.000 , 0.02) for CV2 ?

Thanks and regards

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list