Metal parameters

These are parameters that affect the treatment of metal atoms.

List of metal parameters:

List of examples:

polarize_metals

  • Description: Adjust charges on the metals by dividing them by the polarization_factor value.

  • Type: Boolean

  • Default: False

See also

polarization_factor, Example 1

polarization_factor

  • Description: Factor by which metal charges should be divided when polarize_metals parameter is activated.

  • Type: Float

  • Default: 2

See also

polarize_metals, Example 1

Example 1

In this example we set an induced fit docking simulation with 30 computation cores. We also enable the polarization of metals and we ask the Platform to divide partial charges on metal centers by 2.2.

# Required parameters
system: 'system.pdb'
chain: 'L'
resname: 'LIG'

# General parameters
cpus: 30
seed: 2021

# Package selection
induced_fit_fast: True

# Metal parameters
polarize_metals: True
polarization_factor: 2.2