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

[Alexandre Suman de Araujo]

You can use the methodology described here and develop your own parameters:

Development of new Cd2+ and Pb2+ Lennard-Jones parameters for liquid 
simulations
Author(s): de Araujo AS (de Araujo, Alexandre S.), Sonoda MT (Sonoda, 
Milton T.), Piro OE (Piro, Oscar E.), Castellano EE (Castellano, Eduardo E.)
Source: JOURNAL OF PHYSICAL CHEMISTRY B    Volume: 111    Issue: 9    
Pages: 2219-2224


Regards

**************************************************************
Alexandre Suman de Araujo                                    *
Faculdade de Ciências Farmacêuticas de Ribeirão Preto        *
Universidade de São Paulo                                    *
Dep. de Física e Química                                     *
Grupo de Física Biológica     * e-mail: asaraujo at fcfrp.usp.br*
Av. do Café, s/n°             * e-mail: ale.suman at gmail.com  *
CEP: 14040-903                * Phone: +55 (16) 3602-4172    *
Ribeirão Preto, SP, Brasil    * Phone: +55 (16) 3602-4222    *
************************************************************** 



Anirban Ghosh escreveu:
>
> 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 Ghosh*
> *Grade Based Engineer
> Bioinformatics Team
> Centre for Development of Advanced Computing (C-DAC)
> Pune, India
> *
>
>
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