[gmx-users] Hg2+ ions in ion.itp

Anirban Ghosh anirbanz83 at yahoo.co.in
Fri Jul 17 09:08:12 CEST 2009


My protein system contains Hg ions. As a result GROMACS4.0.5 is throwing the error 
"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 GhoshGrade Based Engineer
Bioinformatics Team
Centre for Development of Advanced Computing (C-DAC)
Pune, India

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