[gmx-users] "Simulation" of a crystal

Tsjerk Wassenaar tsjerkw at gmail.com
Mon Oct 10 09:49:39 CEST 2011

Hi Valentina,

Check position_restraints (chapter 5).
These are used in standard MD during equilibration, so you can check
any tutorial protocol on how to use them.

Hope it helps,


On Mon, Oct 10, 2011 at 9:22 AM, auryn_valemig at libero.it
<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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Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands

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