[gmx-users] pdb2gmx -missing

leila karami karami.leila1 at gmail.com
Wed Nov 11 09:09:25 CET 2009


I do command pdb2gmx but follow warning and error is came up:

WARNING: atom H is missing in residue GLY 1 in the pdb file
         You might need to add atom H to the hydrogen database of residue
GLY
         in the file ff???.hdb (see the manual)

Fatal error:
There were 1 missing atoms in molecule Protein_A, if you want to use this
incomplete topology anyhow, use the option -missing

my pdb file is:

HETATM    1  N   GLY A   1      19.949  29.046  10.462
HETATM    2  CA  GLY A   1      19.485  28.078   9.486
HETATM    3  C   GLY A   1      20.152  28.247   8.136
HETATM    4  O   GLY A   1      19.859  29.193   7.405
HETATM    5 1H   GLY A   1      20.545  29.773  10.181
HETATM    6 2HA  GLY A   1      19.690  27.084   9.856
HETATM    7 2H   GLY A   1      20.356  28.562  11.250
HETATM    8 3H   GLY A   1      19.099  29.546  10.681
HETATM    9 1HA  GLY A   1      18.415  28.236   9.347

and my ffamber03.hdb of gly is

GLY 2
1 1 H N -C CA
2 6 HA CA N C

NGLY 2
3 4 H N CA C
2 6 HA CA N C

how I add H to hdb file?
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