[gmx-users] fatal error [using pdb2gmx]

Sven Huttenhouse mdsimulation at hotmail.com
Sun Oct 16 20:43:44 CEST 2005


dear GROMACS users.

I'm a new gromacs user from Illinois Institute of Technology (IIT).

I'm trying to get the pdb file of Glycine to study glycine crystallization. 
I found an online pdb file for it. but when I used pdb2gmx to convert it to 
a .gro file I got the following error message:

fatal error: atom H9 in risidue GLY 1 not found in rtp enrty with 7 atoms 
while sorting atoms. maybe different protonation state. remove this hydrogen 
or chose a different protonation state.
option -ignh will ignore all hydrogen in the input.

I got the glycine pdb file from the following link

http://wbiomed.curtin.edu.au/teach/biochem/tutorials/pdb/

can any one help me please. and is there any other way to construct my .pdb 
file for any molecule.
kind regards
Sven Huttenhouse.

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