[gmx-users] residue names for AMBER ff in GROMACS
OZENGIN at KU.EDU.TR
Sun Mar 30 16:51:41 CEST 2008
I had a problem of converting of definition of residue names of AMBER96 ff in GROMACS package.
Although I changed the residue names acc. to those defined in AMBER96 ff in my PDB file, I had the following error: (I have searched the mailing archieves for this error.)
WARNING: atom H is missing in residue GLN 1 in the pdb fileYou might need to add atom H to the hydrogen database of
residue GLN in the file ff???.hdb (see the manual).
I looked at both .rtp and hdb files in order to investigate whether there are missing residues in these files, but the GLN residue name and the corresponding H names of this residue have been defined in .rtp and .hdb,respectively.
So, what may be the problem?
Thanks in advance
Computational Science & Engineering
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