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fix: comment bilayer md.mdp nsteps#6

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EydlinIlya wants to merge 1 commit intoemdgroup:mainfrom
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fix: comment bilayer md.mdp nsteps#6
EydlinIlya wants to merge 1 commit intoemdgroup:mainfrom
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@EydlinIlya
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eyond the typo fix, I'm troubleshooting why the bilayer gap isn't closing even after 100 ns of NPT. I noticed steps_equil=0 in the utils and suspect this might be part of the problem. Is this behavior expected for this setup?

def compress_equilibrate_bilayer(

    u,

    pdb,

    top,

    pressure=1000.0,

    steps_compression=200_000,

    # steps_equil=500_000,

    # steps_equil=200_000,

    steps_equil=0,

):

    """Compress and equilibrate a lipid bilayer in two phases.



    Phase 1 applies z-coordinate restraints with a membrane barostat at

    elevated pressure (XY-isotropic, Z-fixed) until volume converges.

    Phase 2 removes the restraints and continues equilibration at 1 bar.
    
    ```
    
    
    
     

@CLAassistant
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CLAassistant commented Apr 27, 2026

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2 participants