[gmx-users] Use NVT to mimic NVE

[Dr. Vitaly Chaban]

The point was that if the energy leaves the system, then the system is
never in equilibrium. Not vice versa, please.



Dr. Vitaly V. Chaban

Виталий Витальевич ЧАБАН


On Sun, Oct 12, 2014 at 7:20 PM, Johnny Lu <johnny.lu128 at gmail.com> wrote:
> Why non-equilibrium can cause lost of total energy in NVE simulation?
> (baring the case that the non-equilibrium causes very large values that
> causes over flow / getting out of the stable range of algorithms of
> gromacs).
>
> A closed system should have constant energy, regardless of whether it is at
> equilibrium.
>
> I guess people use the word "converge" instead of equilibrium in molecular
> dynamics simulation of protein, possibly because the simulation may never
> reach equilibrium with current computing power.
> http://pubs.rsc.org/en/content/articlepdf/2012/cp/c2cp23961b
>
> I may try older version of gromacs and/or not using constraint, after
> checking the bug list and performance. I had never thought about that route.
>
>
>