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

[Anirban Ghosh]

Hi ALL,

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.

Regards,


 Anirban GhoshGrade Based Engineer
Bioinformatics Team
Centre for Development of Advanced Computing (C-DAC)
Pune, India



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