[gmx-users] question on energies
Mark.Abraham at anu.edu.au
Thu Oct 26 15:14:14 CEST 2006
Viswanadham Sridhara wrote:
> Hello Gmx users,
> Yesterday I have put a very basic question in the list.
> I want to know if the "total energy" of the system is a constant for the
> entire simulation in both NPT and NVT simulations. If so, any
> theoretical reason give for this?
> I could not find detailed description in the manual. Any suggestions?
If equilibrated, then yes, the average of total energy will be constant
in any ensemble I can think of.
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