[gmx-users] microcanonical

[karamyog singh]

my system is simple gas and is interacting under simple LJ potential. isn't
there a simpler way to do a simulation for a constant energy mode?
i can remove pressure couling and temp. coupling. what kind of rigorous bond
constraint algos do you mean? can you throw some more light on this topic?

thanking you,
karamyog.

On 5/17/06, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
>
> 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.
>
> Mark
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