RE: Computing cost of frozen atoms

From: Jacob Pøhlsgaard (jacobp_at_bmb.sdu.dk)
Date: Wed Apr 19 2006 - 03:33:28 CDT

> Sterling wrote:
> The most expensive part of MD is the force routine. Since
> you'll still be calculating the force from the "frozen"
> atoms, the computational cost will be just about the same as
> it would be without frozen atoms.
>

 I was under the impression that if I use the "FixedAtomForces off", only the forces from the fixed atoms on the movable ones would be calculated, not the ones between the fixed atoms? That way, adding extra fixed atoms should only increase the computational cost linearly, and maybe less so when the fixed atoms are beyond the cutoff from the movable ones. Maybe I've gotten this totally wrong, I'm still rather new to this.

Jacob

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