[gmx-users] Help with the heme group in forcefield gromos53a6

Justin A. Lemkul jalemkul at vt.edu
Wed Jan 19 14:15:38 CET 2011

Tanos Franca wrote:
> 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 ?

I answered this yesterday:


FE2+ does not exist in the standard 53A6 files, so if you've tried to add it, 
you haven't done it right.


> 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
> Brasil


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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