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Fix metadynamics switchon#803

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susilehtola wants to merge 3 commits intogrimme-lab:mainfrom
susilehtola:fix_metadynamics_switchon
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Fix metadynamics switchon#803
susilehtola wants to merge 3 commits intogrimme-lab:mainfrom
susilehtola:fix_metadynamics_switchon

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Closes #802

@awvwgk awvwgk requested review from cplett and pprcht April 12, 2023 17:28
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awvwgk commented Apr 12, 2023

This change will have direct impact almost on all features in CREST, needs careful downstream verification before merge.

Signed-off-by: Susi Lehtola <susi.lehtola@gmail.com>
… of MD frame, since the latter leads to huge problems with small time steps.

Signed-off-by: Susi Lehtola <susi.lehtola@gmail.com>
…behavior stays the same with the default 4 fs time step

Signed-off-by: Susi Lehtola <susi.lehtola@gmail.com>
@susilehtola susilehtola force-pushed the fix_metadynamics_switchon branch from 2e4c0f0 to 49836ce Compare April 22, 2023 09:56
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Metadynamics does not work with small time step

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