[gmx-users] Doubts about temperature

Fernando Mattio mattiofer at gmail.com
Wed Oct 19 10:25:49 CEST 2005

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,
Thank you very much in advance,
Fernando Mattio
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