Hello dear gromacs users, i m running md simulation for protein ligand complex that are glutamate racemase and its inhibitor (KRH) bt it gives an error like "Atom HD1 in residue HIS 61 was not found in rtp entry HISB with 12 atomswhile sorting atoms.For a hydrogen, this can be a different protonation state, or itmight have had a different number in the PDB file and was rebuilt(it might for instance have been H3, and we only expected H1 & H2).Note that hydrogens might have been added to the entry for the N-terminus.Remove this hydrogen or choose a different protonation state to solve it.Option -ignh will ignore all hydrogens in the input." where am i doing wrong. kindly help me out Regards and thanks. -- Gromacs Users mailing list
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