[gmx-users] Error showing for FE atom

[Nataraj B (R&D-Biotech)]

            Dear sir,
                     Thanks for your reply. I am having a problem in
compiling gromacs in SGI, as compilers for C and C++ are not available.
           I do have cygwin, but I do not know how to compile in it. If
possible kindly help me to compile gromacs in cygwin. And that is reason I
am not able to use
           the current version of gromacs.

         
           With regards,
          B.Nataraj

 -----Original Message-----
From: 	David van der Spoel [mailto:spoel at xray.bmc.uu.se] 
Sent:	Monday, January 09, 2006 1:57 PM
To:	Discussion list for GROMACS users
Subject:	Re: [gmx-users] Error showing for FE atom

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.

> 
> B.Nataraj
> 
> 
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-- 
David.
________________________________________________________________________
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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