[gmx-users] Adding ligand structure information obtained from ATB into the pdb2gmx gro file (obtained using GROMACS)

MUSYOKA THOMMAS mutemibiochemistry at gmail.com
Tue Sep 10 11:10:41 CEST 2013

Dear Users,
I am using the ATB web server to build topologies of my ligands.
I have tried to include the ligand UNITED ATOM STRUCTURE (generated by the
ATB) into my protein gro file generated by GROMACS by copying the
information in the lines starting with HETAM to the end of my protein gro
file and updating the number of molecules at the beginning of the file so
as to reflect the change.

However, i am getting an error when i run the editconf command = Fatal
error: Something is wrong in the coordinate formatting of file
../2oul_processed.gro. Note that gro is fixed format.

My ligand link is =

Can anyone tell me how to solve this.

Thank you

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