[gmx-users] Doubts about temperature
David van der Spoel
spoel at xray.bmc.uu.se
Wed Oct 19 11:15:44 CEST 2005
On Wed, 2005-10-19 at 10:25 +0200, Fernando Mattio wrote:
> Dear Gromacs users,
> If I want to change the temperature of my system, so I suppose I have
> to change it my parameter file... I got some information from the
> gromacs forum and also from the manual, but I still have doubts.
> Is it just ok if I change the ref_t and gen_temp to the new
> temperature that I want? Is it enough? Someone in the forum did that
> and it was ok, he could run simulations in other temperatures... But
> other person asked if it was the right way of changing the temperature
> and the answer was that it was wrong, that he should look at the
> manual... So now I am in doubt... I could run simulations in other
> temperatures also doing the same, but now I am wondering if it was
> right... And I also noticed that the average temperature of my system
> during the simulation was 10 degrees above from the one I choose in
> the parameter file, is it normal?
> Please some information about would be nice,
Remember you can always try stuff and see the result. With g_energy you
can print the temperature in your simulation as stored in the edr file.
> Thank you very much in advance,
> Fernando Mattio
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