[gmx-users] microcanonical

Mark Abraham Mark.Abraham at anu.edu.au
Wed May 17 05:05:46 CEST 2006

karamyog singh wrote:
> dear gromaxers.. how do i simulate a system under constant energy mode.

Don't perturb the energy.... that is, don't use temperature or pressure 
regulation and use rigorous bond constraint algorithms. Be aware that 
use of cut-offs is inherently non-conservative of energy... watch the 
total energy closely.


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