[gmx-users] "Simulation" of a crystal

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


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


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
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