[gmx-users] Re: gmx-users Digest, Vol 30, Issue 65

Mauricio Sica msica at unq.edu.ar
Sat Oct 28 17:16:13 CEST 2006

> 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?
> Thanks in advance,
> -Vishy
It will be so "conceptually" in any adiabatic simulation, where the 
energy is conserved. Which does not imply that the molecule is "freezed". 
Keep in mind an energetic landscape: the conformations explored by the 
protein (that may adjust to an enormous conformational space), are 
located in an isoenergetic contour.

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