[CPMD-list] (no subject)

[Nisanth Nair]

Hi

Please mention your CPMD version number; the units should be correctly
taken care for (most) of the CVs in the present release.

In the output files *_mtd, the DISTance will be printed in a.u.

For COORD, k=2.0 should work fine with mass of 50.0 ; but please check if 
coll. cord. and coll. variables are moving close together by plotting them 
from cvmdck_mtd (see manual for details).

d0 parameter is the cutoff distance, above which the coordination number
should fall to zero. (look at the manual, and plot the function in 
gnuplot, and see how it looks like and what each parameters mean).
Plenty of literature is available where this coordinate is used.

Again, in the present online release d0 unit depends whether you
are using ANGSTROM keyword.

Nisanth


On Wed, 5 Dec 2007, kdong wrote:

> Hi everyone,
> 
> Is the unit of the type DIST of CVs in metadynamics "atomic unit" or "Angstroms" when I set up the Angstroms in &SYSTEM...&END?
> 
> When I defined the type COORD of CVs, how to determine the parameters of k is the parameter k which determines the steepness of the decay and d0 which is the reference distance? 
> 
> Is the unit of the parameter d0 also "atomic unit" when I set up the Angstroms in &SYSTEM...&END?
> 
> Best Regards
> 
> kdong
> 
> 2007-12-05 
> 
> 
> 
> kdong 
> 

=========================================================================== 
 Nisanth N. Nair
 Lehrstuhl fuer Theoretische Chemie   Tel: ++49 (0)234 32 22121
 Ruhr-Universitaet Bochum                Fax: ++49 (0)234 32 14045
 Universitaetstrasse 150
 D-44801 Bochum, Germany
 Email: nisanth.nair at theochem.ruhr-uni-bochum.de
 Web  : http://www.theochem.ruhr-uni-bochum.de
===========================================================================