Error "LP pseudo-atom is not supported" in gmx_MMPBSA with CHARMM36

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Adha Dastu Illahi

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Sep 6, 2025, 3:52:36 AM (9 days ago) Sep 6
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Hello, I tried to run gmx_MMPBSA with CHARMM36 forcefield but I got this error: 

MMPBSA_Error: The LP pseudo-atom is not supported. Please remove them following these instructions:
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/examples/Protein_ligand_LPH_atoms_CHARMMff

Check the gmx_MMPBSA.log file to report the problem.

My questions:

  1. How can I check in my files (PDB/top/itp/log) where the LP/LPH pseudo-atoms appear?

  2. What is the easiest way to remove them so that gmx_MMPBSA can run properly?

I already used CHARMM36 from CHARMM-GUI and standard GROMACS files. Any step-by-step example or command would be very helpful.

Thanks!


mariosergi...@gmail.com

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Sep 6, 2025, 10:24:06 AM (9 days ago) Sep 6
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