[TCOD] Questions still left regarding TCOD dictionaries

[Saulius Gražulis]

Hi, Linas, Torbjörn,

thanks for the input.

On 2014-11-05 19:53, Linas Vilciauskas wrote:
> On 2014-11-05 18:34, Björkman Torbjörn wrote:
>     Here I would say that what one normally pays attention to is just
>     the residual forces/energy changes at convergence, documenting the
>     starting point is not something that is normally done. We should
>     also beware a little here since the starting point is very often
>     data straight out of proprietory databases... it might well lead to
>     a lot of trouble.
> 
> 
> I agree with Stefaan and Torbjörn. The only thing which might be useful
> is the final structure and some information on residual(maximum) forces
> and maybe energy changes...

OK. So we decide that the energy vs. minimisation cycle table is not useful.

I remove these data items from the table. Since, at the most detailed
description level, computation logs might be present as well, the full
info will still be possible to be analysed.

So, the last check -- is my understanding and definition of residual
forces correct:

"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?

Regards,
Saulius

-- 
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
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