[gmx-users] temperatrue control again

[Anton Feenstra]

B. Nick wrote:
> Dear Eric,
> 
> I have attached my input parameters. Integration
> timestep is 0.5 fs and coupling time already 0.1 ps.
> 
> I have also attached the beginning of the output
> of g_traj -f traj.trr -ot
> that shows the temperature falling down within
> the first picoseconds.

Does g_traj take the right number of degrees of freedom into
account? That is needed in order to calculate temperature from
velocities. Otherwise, if you have separate temperatures for
these groups in your energy file, you should use those.
Alternately, it might be that mdrun -rerun will re-calculate
the proper temperatures, but I'm not sure.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
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