[gmx-users] "Simulation" of a crystal

Itamar Kass itamar.kass at monash.edu
Mon Oct 10 10:37:13 CEST 2011


Hi,

You can use positional restrained, this will introduce some harmonic force which will retain the atoms to a specific position.

Itamar.

On 10/10/2011, at 6:22 PM, auryn_valemig at libero.it wrote:

> Hi to everybody!!!
> I'd like to know if it is possible to "simulate" with gromacs a crystal lattice where the atoms are just kept "almost fixed" in their crystallographic structure positions and they are allowed just to vibrate around this positions. This is not a real MD simulation but I need it just to calculated radial distrubution function among the atoms in the crystal.
> Tahnk you in advance
> valentina
> -- 
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

-- 

"In theory, there is no difference between theory and practice. But, in practice, there is." - Jan L.A. van de Snepscheut

===========================================
| Itamar Kass, Ph.D.
| Postdoctoral Research Fellow
|
| Department of Biochemistry and Molecular Biology
| Building 77 Clayton Campus
| Wellington Road
| Monash University,
| Victoria 3800
| Australia
|
| Tel: +61 3 9902 9376
| Fax: +61 3 9902 9500
| E-mail:  Itamar.Kass at monash.edu
============================================



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20111010/1d6b9026/attachment.html>


More information about the gromacs.org_gmx-users mailing list