[gmx-users] heating

[Alan Wilter Sousa da Silva]

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?

	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