Implemetation of Nose-Hoover Langevin piston pressure control in Gromacs

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GROMACS version:GROMACS 2024
GROMACS modification: No
Hi every one,

I want to reproduce some MD simulations performed with NAMD using the same parameters in GROMACS. These simulations in NAMD used Nose-Hoover Langevin piston barostat. Which barostat in GROMACS is equivalent to the Nose-Hoover Langevin piston barostat in NAMD?
I’m looking forward for your help. Thanks a lot!

Yn Liu

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There is no Langevin piston barostat in GROMACS. But the algorithm and details of the thermostat should not matter for the results of the simulation, as long as they do not introduce artifacts. You will anyhow never get exact the same results with another package.