[gmx-users] heating

[David]

On Thu, 2003-02-13 at 17:46, Alan Wilter Sousa da Silva wrote:
> Hi List!
> 
> 	In a MD, I would like to start a system from a very small
> temperature and so heating it in about 100 ps until 300k and then
> stabilising there for some ns.  All that instructions in the *.mdp file.
> 
> 	I read about simulated annealing in the manual but it said
> "Negative zero_temp_time results in heating, which will go on
> indefinitely." (p. 125).
> 
> 	Otherwise, I start with zero velocities and Berendsen coup.
> temp. set to 300k.  However it takes less than 1ps to achieve 300k.
> 
> 	Could someone give another suggestion?
> 
Do the simulation in two steps. Be sure not to generate velocities in
the second simulation, and to turn off initial shake.

> 	Many thanks in advance.
> 
> Cheers,
> 
> -----------------------
> Alan Wilter S. da Silva
> -----------------------
>  Laboratório de Física Biológica
>   Instituto de Biofísica Carlos Chagas Filho
>    Universidade do Brasil/UFRJ
>     Rio de Janeiro, Brasil
> 
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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