Qmmm, gromacs+cp2k – User discussions

GROMACS version: 2022.5
GROMACS modification: Yes/No
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“Fatal error: Atoms 4682 does not have atomic number needed for QMMM. Check atomtypes section in your topology or forcefield.” I am performing a hybrid QMMM molecular dynamics simulation of a protein and ligand. When running the QMMM part to generate the QMMM simulation file with the command “gmx_mpi_d grompp -f md-qmmm-nvt.mdp -p topol.top -c conf.gro -t egfp-mm-nvt.trr -n index.ndx -o egfp-qmmm-nvt.tpr”, I encountered the error “Fatal error: Atoms 4682 does not have atomic number needed for QMMM. Check atomtypes section in your topology or forcefield.” How can I fix this error?


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