Fix metadynamics switchon#803

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susilehtola wants to merge 3 commits into

grimme-lab:mainfrom

susilehtola:fix_metadynamics_switchon

Commits on Apr 22, 2023

Always print value of ramp
susilehtola
committed
Biasing potential should be switched on as a function of time instead of MD frame, since the latter leads to huge problems with small time steps.
susilehtola
committed
Change default value of ramp from 0.03 to 0.03/4 = 0.075 so that the behavior stays the same with the default 4 fs time step
susilehtola
committed