How to make temperature deviation small in GROMACS?

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1

GROMACS version: 2022.1
GROMACS modification: No

Thank you all for your help.

This system is an amorphous crosslinked polymer system. I would like to minimize the deviation of the specific volume to ensure accurate data. In my opinion, the temperature deviation is quite high, which contributes to the high specific volume deviation. Do you have any suggestions on how to reduce these deviations? I prefer not to have a longer equilibration time, as I would like to keep the simulation time as short as possible.

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2

Temperature fluctuations depend on the size of the system (number of atoms, N) according to 1/sqrt(N). So increasing the number of atoms by a factor 10 should reduce the fluctuations by a factor 3 (roughly).

3

Okay. Thank you so much your valuable comments!