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: [email protected]*
Av. do Café, s/n° * e-mail: [email protected] *
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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