[gmx-users] Fe - Cys S bonds

eramos at cefetba.br eramos at cefetba.br
Sat Jul 29 17:27:20 CEST 2006

Hi all,

I am simulating a metalloprotein with two 4Fe-4S cluster. In the pdb file
Fe atoms are covalently bonded to Cys-S atoms. However, after minimization
the Fe – Cys S bonds atoms are broken and new bonds Fe-Fe inside the
cluster are formed. Is it possible to impose that bonds Fe – Cys S atoms
are not broken both in energy minimization and in md run?

Thank you in advance,

Elias Ramos de Souza

Grupo de Pesquisa em Biofísica Teórica e Computacional

Departamento de Ciências Aplicadas

Centro Federal de Educação Tecnológica da Bahia

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