[TCOD] Questions still left regarding TCOD dictionaries

[Linas Vilciauskas]

Hi Saulius and Torbjoern,
What about RMSD of forces? Usually one uses two parameters for the
convergence, Max Force and RMS Force.

Cheers,
Linas

On Thu, Nov 6, 2014 at 12:43 PM, Björkman Torbjörn <
torbjorn.bjorkman at aalto.fi> wrote:

> Hi Saulius,
>
> > "These data items describe residual forces on atoms in the final
> > structure. For a converged computation of a stable structure these
> > should be close to 0.
> >
> > A residual force on a given atom should be computed with all other
> > parameters, including all other atom positions, fixed. The force
> > components for each atom are given as partial derivatives \d E/\d x,
> > \d E/\d y and \d E/\d z, where E is the total energy of the system and
> > x, y, and z are coordinates of the atom for which residual force is
> > computed (the \d is the partial derivative sign)."
> >
> > Is this OK? Or are other definitions used in fact?
>
> This looks good and correct. Specifically, the convergence parameter is
> usually the maximal residual force on any one atom, this is what I think we
> should demand should be given.
>
> Regards,
> Torbjörn
>
>
> ---
> Torbjörn Björkman, PhD
> COMP, Aalto University School of Science
> Espoo, Finland
>
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