[gmx-users] Error showing for FE atom
David van der Spoel
spoel at xray.bmc.uu.se
Mon Jan 9 09:26:48 CET 2006
Nataraj B (R&D-Biotech) wrote:
> 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 !
Please update your gromacs version.
You give no information on FF.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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