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AD_LANGEVIN thermostat's TIMECON
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Václav Havel
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May 24, 2021, 12:21:22 PM
5/24/21
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Dear cp2k users,
Please forgive me if I am asking very general stupid questions.
I am trying to use Adaptive Buffered force QM-MM (AdBF-QM/MM) in cp2k. But I don't know how to set the value of TIMECON
&AD_LANGEVIN
TIMECON_LANGEVIN ...
TIMECON_NH ...
&END
Should I set different values and observe the printed temperature in energy file, then get two rational values?
Thanks in advance for your help
Vaclav
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