[gmx-users] A question on Berendsen NVT ensemble
suzen at theochem.tu-muenchen.de
Wed May 1 20:11:24 CEST 2002
What about cooling rates? I'd guess it is also an important factor.
As far as I know, it is really a hard procedure, specially for a-silica.
Because it has very long relaxation times, you need very long
Lianqing Zheng wrote:
> The material is still silica SiO2. Yes, I am trying to get liquid silica
> (then cool it down to get amorphous silica). So you are suggesting to use
> a smaller density at this temperature?
> On Tue, 30 Apr 2002, David van der Spoel wrote:
> >On Tue, 30 Apr 2002, Lianqing Zheng wrote:
> >>Thanks, David. The density is about 2.2g/cm^3(1536 atoms in a cubic of a
> >>length of 2.866nm.) I found that the initial pressure is very high
> >>(~10^10Pa). Is it also due to the high density?
> >Of course there is a correlation. You didn't say what material this is,
> >but if it is physical to have such a density at this temperature your
> >model is not good enough. However at 7000K even tungsten is a liquid
> >(or gas?) ... On the other hand, diamond has higher density and very high
> >melting point.
> >Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
> >Husargatan 3, Box 576, 75123 Uppsala, Sweden
> >phone: 46 18 471 4205 fax: 46 18 511 755
> >spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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