2007/3/16, andrea spitaleri <[EMAIL PROTECTED]>:
Qiao Baofu wrote:
>
> When integrating, it is for the sphere: 4*PI*integral[/pho*r^{2}*dr].
fine. this is clear, where rho = N/V and N = number of particles (7 ions
in this case)
and V is the total Volume.
N is the total number of the atoms to be calculated (the 2nd group in the
input of g_rdf) in your system.
Therefore, the efficient volume is (10x10x10). this may give you N=6.
why the efficient volume should be 10x10x10? I cannot figure out how did
you retrieve this conclusion.
When calculatin the rdf, half of the shortest box length is used to
determine how long distance will be calculated. You can see that from the
code of gmx_rdf.c.
Thanks for your help anyway,
Regards
Andrea
--
-------------------------------
Andrea Spitaleri PhD
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
http://biomolecularnmr.ihsr.dom/
-------------------------------
********************************************************************
Sostieni la ricerca del San Raffaele con il 5permille!
E' SEMPLICE E NON COSTA NULLA.
Basta indicare nell'apposito riquadro della dichiarazione dei
redditi ("Ricerca sanitaria")
il codice fiscale della
Fondazione Centro S. Raffaele del Monte Tabor:
03 06 42 80 153 e ricordarsi di firmare.
Se vuoi saperne di piu' scrivi a [EMAIL PROTECTED] o vai sul sito
www.5xmille.org
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
--
Sincerely yours,
**********************************************
Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
Max-von-Laue-Str. 1
60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
**********************************************
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
