[gmx-users] pdb2gmx showing error for FE in protein
mgoette at mpi-bpc.mpg.de
Thu Jan 19 10:34:14 CET 2006
Which FF do you use?
In case of OPLSAA Fe2+ is included (watch the hint in the oplsaanb.itp).
Its also listed in the RTP-File. But beware, it should be written FE,
So Pdb2gmx should recognize it...at least in GROMACS3.3.
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
> Dear gmxions,
> The protein of my interst having Fe2+ in its active site,
> while I try to use pdb2gmx , it shows error for the presense
> of FE , but when I try for Zn it works. How do you peoples
> treat these proteins with Fe in its active site.
> Kindly help me.
> with regards,
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