R: Re: [gmx-users] "Simulation" of a crystal

[auryn_valemig at libero.it]

Thank you very much...I will let you know if I can make it work ......Vale





----Messaggio originale----

Da: itamar.kass at monash.edu

Data: 10/10/2011 10.37

A: "auryn_valemig at libero.it"<auryn_valemig at libero.it>, "Discussion list for GROMACS users"<gmx-users at gromacs.org>

Ogg: Re: [gmx-users] "Simulation" of a crystal



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
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"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============================================








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