The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

It looks like you have some very specifical needs for your
optimization and that you have already discovered all the variables
related to optimization in the input variable list.
Unforutnately it is not always simple/possible to make some variables
for each and every usage of a cell optimization one can imagine. In
the case you need something very specific (and it looks like you do
?), the best approach may be to look into the code at the point where
forces are computed. There, you can substract the forces that would
produce the undesired move before your optimization step.
If you plane to follow this piece of advice, you may start by looking
at 15common/forces.F90 (
http://www.abinit.org/package/robodoc/15common/forces_F90.html#robo346 ).

Regards

PMA

On Sun, Jul 6, 2008 at 10:27 AM, Maryam jamali <mar_jamali@yahoo.com> wrote:
> Dear all,
>
>
> I want to relax (optimize) my molecule and fix some angle, bond and
> torsional angle during relaxation. But I do not know which input variable(s)
> must be used for these constraints? I saw the nconeq, natcon, iatcon and
> wtatcon variables and I think these variables make atom fix in a certain
> plane.
>
>
>
> Thank you in advance.
>



-- 
Pierre-Matthieu Anglade