= Overview =
This script calculates individual or global contact areas between a receptor molecule and a (multimodel) bundle of docked ligand structures.
The exact contact surface area values (in Angstrom^2) are printed to the screen and also appended to a file called contactareas.txt.
If only a single global contact surface is calculated, a selection named "contact" is created that includes all receptor atoms within 3.9A of any ligand atom to illustrate the approximate contact surface.
The parameters are:
receptor (string)
- The name of the selection/object representing the receptor protein
ligand (string)
- The name of the selection/object representing the ligand
- Note that this may be another protein!
states (integer), default:0
- Calculate contact surface between the receptor and the first n states of the ligand.
- If states = 0, the script calculates a global contact surface which takes all possible ligand states into account.
Usage
<source lang="python">
contact_surface ..→
