[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?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091111/5a6b1056/attachment.html>
More information about the gromacs.org_gmx-users
mailing list