Ionize is an application for the placement atomic ions around 3D biomolecular structures. It uses a pdb file with associated atomic charges to create a grid of electrostatic potential around the structures. An ion is placed at the lowest energy gridpoint, and the grid is then recalculated for the placement of the next ion. Multiple ion types can be placed in a specified order.
The Luthey-Schulten Group – University of Illinois at Urbana-Champaign
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