[gmx-users] Use NVT to mimic NVE

Johnny Lu johnny.lu128 at gmail.com
Sun Oct 12 19:20:46 CEST 2014

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

A closed system should have constant energy, regardless of whether it is at

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.

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.

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