[gmx-users] Error showing for FE atom

Nataraj B (R&D-Biotech) nataraj at orchidpharma.com
Sat Jan 7 13:45:43 CET 2006

Dear GROMACS users,
                 The protein of my interest having Fe(II) in its active
site. While generating topology for the protein, it shows error as

Fatal error: Residue 'FE' not found in residue topology database

But When I replaced FE by Zn it works, I also referred the topology files
under ../Gromacs/3.1_sgi/share/top/  where the atom types for FE has been
defined as it did for Zn ion. 

Kindly help me to fix the problem.

(Note : I am running GROMACS ready compiled EXE program for IRIX6.5 in SGI)

Thanks in Advance !


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