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_CHARMMffCheck the gmx_MMPBSA.log file to report the problem.
My questions:
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How can I check in my files (PDB/top/itp/log) where the LP/LPH pseudo-atoms appear?
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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!