I was trying gromacs tutorial on molecular dynamics simulation of protein-ligand complex. Everything was going well until the step to convert CHARMM jz4.str file into GROMACS files using the command python cgenff_charmm2gmx_py2.py JZ4 jz4.mol2 jz4.str charmm36-mar2019.ff The error was: Error in atomgroup.py: read_mol2_coor_only: no. of atoms in mol2 (22) and top (0) are unequal Usually this means the specified residue name does not match between str and mol2 files. I have attached the generated str and mol2 files. Please help me find the error.
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