[gmx-users] pcoupl Berendsen

Gonzalez Fernandez, Cristina cristina.gonzalezfdez at unican.es
Thu Nov 8 13:50:17 CET 2018

Dear Gromacs users,

In my simulations, I have specified ref_p= 1bar but after MD simulation I obtain pressures equal to 0.19 bar (even with long simulation times) when using pcoupl=Parrinello-Rahman. I know that Parrinello-Rahman is recommend for production runs and Berendsen for NPT equilibration. However, I have read in an article that Parrinello-Rahman is not stable for low pressures, so in such situations its better to use Berendsen. I have tried to use Berendsen for MD simulation but I obtain this Warning and I cannot remove it with the -maxwarn option.

"Using Berendsen pressure coupling invalidates the true ensemble for the thermostat"

How can I use Berendsen for MD simulation?

Thanks in advance,

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