Re: [Isaacs-news] A query

[Sébastien Le R. <seb...@ip...>]

Le 14/02/2012 11:17, Anik Sen a écrit :
>
> Respected Sir,
>
>
>   Am Anik Sen, a research scholar from india. I have just started to 
> use Isaacs software.
>
>
> I have run a molecular dynamics in Materials studio. The trj file is 
> in the format of 'materials studio trajectory'. I generated the '.pdb' 
> files at different time periods from the trajectory files and I ran 
> the Isaacs software for getting radial distribution curve for these 
> pdb files.
>
> Now when we plot them there are a number of species coming in Isaac.
>
> 1.g(r) neutrons
>
> 2.G(r) neutrons
>
> 3.g(r) X-rays
>
> 4.G(r) X-rays
>
> 5.Also g(r) and G(r) for C-C and other atoms.
>
> 6.Also dn(r) values.
>
> What is the significance of these values. Which one should be the 
> actual radial distribution graph. Please let me 
> kno<?ae=Item&a=New&t=IPM.Note&cc=MTQuMS4zNTUuMixlbi1VUyw0Mjk0OTY3Mjk1LEhUTUwsMCww&pspid=_1329214398119_685417208#>w.
>
>
Hello,
You will find a user manual on the website, read it,
this manual contains the information you are looking for:

http://isaacs.sourceforge.net/user.html

If the user manual is not enough to help you I would
recammand that you attend to a lecture on material science.
Unfortunately I have no time to help you getting
familiar with the quantities calculated by ISAACS.

Regards and good luck.

-- 
===========================================================
Dr. Sébastien Le Roux
Ingénieur de Recherche CNRS
Institut de Physique et Chimie des Matériaux de Strasbourg
Département des Matériaux Organiques
23, rue du Loess
BP 43
F-67034 Strasbourg Cedex 2, France
E-mail: seb...@ip...
Webpage: http://www-ipcms.u-strasbg.fr/spip.php?article1771
RINGS project: http://rings-code.sourceforge.net/
ISAACS project: http://isaacs.sourceforge.net/
Fax:   +33 3 88 10 72 46
Phone: +33 3 88 10 71 62
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