[gmx-users] Heme group in the forcefield gromos53a6

Tanos Celmar Costa Franca tanos at ime.eb.br
Tue Jan 18 20:59:20 CET 2011

Dear users,
We are trying to perform a MD simulation of a protein with a heme  
group using the gromos53a6 force field but when trying to run grompp  
we receive the error mesage:
Program grompp, VERSION 4.0.3
Source code file: ../../../../src/kernel/toppush.c, line: 947

Fatal error:
Atomtype FE2+ not found

How can it happen if the gromos53a6 force field have parameters to the  
heme group ?
Does someone knows how to fix it ?

Tanos Celmar Costa Franca - D.Sc
Coordenador do Programa de Pos-graduacão em Química
Secão de Engenharia Química - SE/5
Instituto Militar de Engenharia - IME
Rio de Janeiro - RJ

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