[gmx-users] Fwd: Question

David van der Spoel spoel at xray.bmc.uu.se
Tue Aug 3 09:01:20 CEST 2010

Please let me know the answer of this question:
I can't understand it.
How can this occur?(You had mentioned it in the Gromacs manual user
guide(chapter 7))

Can gromacs write* conserved energy quantity* in log file when we are
simulating a *NVT* ensemble?
Do you mean* Kinetic energy*  is conserved in this condition?
As you know in NVT ensemble Temperature is constant than energy,then
total energy can not be conserved when dealing with this special
ensemble.I am right?
Thanks in advance.

Please do some background reading. In NVT energy is not converged.

Sincerely yours

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