Complex Block in Pele++ control file

It sets the complex to be used throughout the simulation.

Plop info: “load pdb” command.

Location

The Complex block must be defined inside the initialization block as shown in the following example:

{
    ...

    "Initialization":
    {
        ...

        "Complex":
        {
          "files": [{"path": "complex.pdb"}],
        }
    },
    ...
}

Options and parameters

files

An array of paths, since the PDB can be split in different files. It will define the complex to be used throughout the simulation.