[gmx-users] error:You might need to add atom H to the hydrogen database of residue
ljggmx at yahoo.com.sg
Wed Aug 24 09:06:56 CEST 2011
you may need to use -ignh option in pdb2gmx.
From: Kamesh Narasimhan <g0701207 at nus.edu.sg>
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
Sent: Wednesday, 24 August 2011 14:42:28
Subject: [gmx-users] error:You might need to add atom H to the hydrogen database
I am using Gromacs 4.0.5 with the forcefield amber03 in a red hat linux machine
to simulate a protein-DNA complex. Eventhough I manually edited my pdb file to
adhere to the amber nomenclature, I get the below error.
I have not been able to pinpoint where in the pdb file, ffamber03.rtp, and
ffamber03.hdb the error could be -- if it's a nomenclature error. Would be great
to receive some pointers on this.
pdb2gmx -f prim_amb.pdb -o prim_amb.gro -water spc -ff amber03
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)
Program pdb2gmx, VERSION 4.0.5
Source code file: pdb2top.C, line: 704
There were 1 missing atoms in molecule Protein_C, if you want to use this
incomplete topology anyhow, use the option-missing.
I get the error message complaining about a missing hydrogen in the first
residue, no matter what that residue is --- say for instance even if I delete
the first GLY residue from my pdb file.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users