[gmx-users] pdb2gmx error H atoms not found in rtb Database
p.keymer at student.qut.edu.au
p.keymer at student.qut.edu.au
Wed May 19 05:06:01 CEST 2004
Hi All
This is my first time using Gromacs. I have been trying to
gonerate a topology for a few protiens however every time I
run pdd2gmx I encounter this (or a similar) fatal eror.
Fatal error: Atom HB1 in residue ARG 1 not found in rtp
database while sorting atoms. Maybe different protonation
state. Remove this hydrogen or choose a different protonation
state. Option -ignh will ignore all hydrogens in the input.
I have managed to overcome this problem by editing the pdb
file and removing the H atoms as the output sugests. However i
am concerned that this will affect the results.
Please can someome help me
Have I Done the right thing or is there another way to do
this?
Thank you
Philip
More information about the gromacs.org_gmx-users
mailing list