Galaxy | Tool Preview

Merge GROMACS topologies (version 3.4.3+galaxy0)
Protein topology into which a ligand topology will be added.
Ligand topology for insertion into the protein topology. Either TOP or ITP format.
Protein structure in GRO format.
Ligand structure in GRO format.

What it does

This tool merges GROMACS topologies and structure (GRO) files, calculated separately for a protein and ligand, into combined topology and GRO files for the resulting complex.

The tool will work best if used with the outputs of the 'acpype' and 'GROMACS initial setup' tools. If the input files are formatted unusually or incorrectly, it will probably fail.

Input

  • TOP file for the protein topology
  • A TOP or ITP file for the ligand topology
  • GRO file for the protein structure
  • GRO file for the ligand structure

Output

  • TOP file for the protein-ligand complex.
  • GRO file for the protein-ligand complex.