[CPMD-list] How to use Constraints in CPMD

[Juerg Hutter]

Hi

Constraints are fulfilled exactly within the MD.
The SHOVE keyword allows to have one-sided
constraints. This means the constraint value is
allowed to shrink (or increase depending on the
value of the SHOVE parameter).
However, this option doesn't allow you to force a change
in the constraint value.
If you want to change the value of the constraint
for example linearly you have to add a corresponding
line of new code to the MD routine.
This option is not available in the standard code.

regards

Juerg


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Mon, 9 Dec 2002, chenghuiqc wrote:

> Dear cpmd-list all,
> I have some question for the Shove option in
> &ATOMS section in CPMD input file.How can I change some
> coordinates during the MD run? The manual only says
> to use shove option and set the entry to -1,0,or 1.
> Can anyone tell me how to set the changing step and
> all about the shove option?
>
> thank you
>
> chenhui
> Chem Dept, Nanjing Univ
> P.R.China
>
>
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