[gmx-users] fe2s2 simulation

Rohit Farmer rohit.farmer at gmail.com
Fri Jan 16 19:42:30 CET 2015

Hi Somlata,

For GROMACS to recognize your FES moiety you will have to determine the
force field parameters for the forcefield which you want to use and then
update the GROMACS databases.

Without GOMACS having the necessary parameters for the atoms in your FES
moiety in its forcefield database you will not be able to generate a

This check list might help you.




On Fri, Jan 16, 2015 at 6:35 PM, Somlata Das <dass9536 at gmail.com> wrote:

> 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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