[gmx-users] asking for suggestings on conserved energy calcualtion in NVT when using V-rescale thermostat

执念 wadelv at foxmail.com
Mon Oct 13 09:20:37 CEST 2014

Dear peers,
    If I understand correctly, I can get the H-tide from the H (convered En.).
What I need to do is get the time intergration of dK (eq. 7 in jcp 2007), which is the auxiliary dynamics.
But it not in a standard output. How can I get it ?
Can anyone help me ?
Many thanks!


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