Molecular Sculpting

What the heck is molecular sculpting?

Warren DeLano's reply to the question "molecular sculpting" in PyMOL mailing list.[1]:

Molecular sculpting works like a real-time energy minimizer, except that it isn't minimizing the energy. Instead, its just trying to return local atomic geometries (bonds, angles, chirality, planarity) to the configuration the molecules possess when they were first loaded into PyMOL.

To actually use this feature:

1. Load a PDB file.
2. Configure the mouse for editing (Mouse menu) or click in the mouse/key matrix box.
3. Select Sculpting from the Wizard menu. (or: Select auto-sculpting from the Sculpting menu.)
4. Ctrl-middle-click on any atom in your protein to activate sculpting. The green part will be free to move. The cyan part will be a fixed cushion to provide context. The grey part will be excluded.
5. Now perform any conformational editing operation in the green region such as:
   • ctrl-left-click-and-drag on an atom
   • ctrl-right-click on a bond, then ctrl-left-click-and-drag about that bond.

You can adjust the radius and cushion using the blue pop-up menus.

Right now I'm not sure the sculpting feature is more than entertainment, but my expectation is that it will become part of PyMOL's crystallographic model building system in the future.

See Also

• sculpt_field_mask setting
• Optimize plugin