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 <[EMAIL PROTECTED]> 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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