[gmx-users] Hg2+ ions in ion.itp
tsjerkw at gmail.com
Fri Jul 17 10:31:24 CEST 2009
I wouldn't try it if I were you. Hg is a classical example of an
exotic species: http://oldwiki.gromacs.org/index.php/Exotic_Species.
It has everything: non-standard (linear) coordination, charge
transfer, etc. But, it may well be that the ions were only used for
phasing the crystals. In that case you could probably discard them.
Check the paper that goes with the structure.
On Fri, Jul 17, 2009 at 9:08 AM, Anirban Ghosh<anirbanz83 at yahoo.co.in> wrote:
> Hi ALL,
> My protein system contains Hg ions. As a result GROMACS4.0.5 is throwing the
> "Fatal error:
> Residue 'HG' not found in residue topology database"
> How to solve tis issue? Can I add required parameters in the ions.itp file?
> If so can someone kindly provide the required parameters for Hg2+ ions.
> Thanks a lot in advance.
> Anirban Ghosh
> Grade Based Engineer
> Bioinformatics Team
> Centre for Development of Advanced Computing (C-DAC)
> Pune, India
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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