Re: [gmx-users] fe2s2 simulation

2015-01-16 Thread Rohit Farmer
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

[gmx-users] fe2s2 simulation

2015-01-16 Thread Somlata Das
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