[gmx-users] heating

Alan Wilter Sousa da Silva alan at biof.ufrj.br
Thu Feb 13 17:46:07 CET 2003

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.


Alan Wilter S. da Silva
 Laboratório de Física Biológica
  Instituto de Biofísica Carlos Chagas Filho
   Universidade do Brasil/UFRJ
    Rio de Janeiro, Brasil

More information about the gromacs.org_gmx-users mailing list