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:
http://lists.gromacs.org/pipermail/gmx-users/2011-January/057678.html
FE2+ does not exist in the standard 53A6 files, so if you've tried to add it,
you haven't done it right.
-Justin
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
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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