Excluded volume (steric) restraints

Excluded volume restraints, or steric restraints, prevent overlap between molecules.

The excluded volume restraints are defined in the Parameter file through blocks like this:

ev_restraints = [
    {
        'name': 'ev_restraints_lowres',
        'weight': 10,
        'repr_resolution': 10
    },
    {
        'name': 'ev_restraints_highres',
        'weight': 10,
        'repr_resolution': 1
    }
]

In this block you define a list of possible excluded volume restraints. Each gets a custom name, weight and resolution of the representation it is assigned. You decide which will be used later in the definition of scoring functions (see Parameter file).

The representation resolution will match the closest existing, e.g. if you have mixed representation resolution, 10 and 1 for rigid bodies and 1 for flexible beads, and specify repr_resolution of 10, it will be matched to the resolution 10 of rigid bodies and 1 of flexible beads.

Parameters:

name: a custom name
weight: weight
repr_resolution: which representation resolution to use for this restraint
copies: which molecule copies are included in this restraint
distance_cutoff: distance cutoff for non-bonded list
slack: slack for non-bonded lists