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Description

N., Arnhold, J., and Panasenko, O

With a membrane of MARTINI lipids specified and solvated in water, the algorithm first runs energy minimization steps with GROMACS 25 , then a position-restrained NVT equilibration, a position-restrained NpT equilibration, an unrestrained NpT equilibration, and finally a production run in which the equilibrated membrane is simulated for the specified duration (10 s for all simulations shown here)