collective variable range in graph.popt
Raghav
raghavs... at gmail.com
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
Raghav
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