[gmx-users] Re: crazy temperatures

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Mar 29 06:26:49 CEST 2012


Hotter than the sun only goes for the surface. The core and the corona
are much hotter. Whether electrons get separated from nuclei or
nuclear fusion should start to occur also depends on pressure... But
the question itself pertains to the code and the application of
Newton's equations of motion for particle based systems at very high
temperatures. And there's nothing that should prohibit that. There are
practical issues, of course. The state of the matter you intend to
simulate, the force field, and the time step, definitely.



On Thu, Mar 29, 2012 at 4:11 AM, Dr. Vitaly V. Chaban
<vvchaban at gmail.com> wrote:
>> Dear GMCS users
>> Hi. Does anyone know if MD at 20000K is feasible?
> Aggregate state, not temperature, matters if you want to discuss
> potential models applicability.
> I believe at ~10,000K one can get quite realistic results for the
> gaseous phase of certain high-melting substances like CaO or MgS.
> Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
> Univ. Rochester, Rochester, New York 14627-0216
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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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