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. Author manuscript; available in PMC: 2013 Jun 19.
Published in final edited form as: J Chem Theory Comput. 2010 Mar 9;6(3):637–646. doi: 10.1021/ct900668k

Figure 5.

Figure 5

Stresses in three different conformations of the CB7 complex with diammonium guest B5. Left column: unforced starting structure (B=5.5Å), top view. Middle column: conformation with largest force imposed by the artificial bond (B=12.3Å), side view. Right column: conformation immediately after the conformational transition (B=12.4Å), side view. Bond stresses: top row. Lennard-Jones stresses: center row. Electrostatic (Coulombic + GB) stresses: bottom row. The lengths of the bond stress symbols on the two atoms involved in the artificial bond (Figure 2) were scaled down by an additional factor of 0.2.