[gmx-users] Re: gmx-users Digest, Vol 30, Issue 65
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
> entire simulation in both NPT and NVT simulations. If so, any
> reason give for this?
> I could not find detailed description in the manual. Any suggestions?
> Thanks in advance,
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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