[gmx-users] fe2s2 simulation

Somlata Das dass9536 at gmail.com
Fri Jan 16 19:35:57 CET 2015

Hello all,

I want to carry out MD simulation on a protein containing iron-sulfur
clusters(Fe2S2) using Gromacs. I have used CHARMM and AMBER force field.
But every time I get the error "The residue topology parameter for FES is
not found".

But I found in literature that this type of complexes are simulated using
CHARMM22 ff and CHARMM program package. Can any one suggest me how can I do
so in Gromacs?

Thanks in advance.

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