In each iteration, energy minimization, NPT equilibration, and the production run were carried out consecutively. The equilibration time was set to 1 ns. The production run lasted either 10 ns or 25 ns, depending on the respective optimization cycle. For more details about the optimization procedure used by Swarm-CG, see the corresponding study . The equations of motions were integrated, using the leap-frog integrator, with a time step of 20 fs. For the equilibration, the Berendsen barostat 56 was used with a coupling constant of τ p = 4.0 ps, whereas for the production run, the Parrinello-Rahman barostat was used with a coupling constant of τ p = 8.0 ps. For both simulations, the reference pressure was set to 1 bar. The temperature was held constant with the velocity-rescale thermostat at 298.15 K.