GROMACS version: 2023.2
GROMACS modification: Yes/No
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When we make the protein-lipid bilayer systems using Charmm-gui, it gives mdp files.
Charmm-gui suggests 6 equilibrations. However, I haven’t found any literature on the theoretical background of this equilibration method. Could anyone help me to find some literature? And could anyone explain about critical points in this equilibration procedure?
See CHARMM-GUI, specifically under the heading “Membrane Builder.”
Dear Prof. @jalemkul ,
Thank you very much for the response. I found some information in this paper.
Also, could you comment on whether it is appropriate to use C-rescale pressure coupling for production runs of lipid bilayers? Parrinello-rahman constantly gives “pressure scaling is high, system may not be equilibrated” warnings even though I equilibrated the system for more than 30-40 ns with NVT followed by NPT equilibrations.
C-rescale should be fine.