Skip to main content
. Author manuscript; available in PMC: 2014 Aug 13.
Published in final edited form as: J Chem Theory Comput. 2013 Jun 18;9(8):3311–3320. doi: 10.1021/ct400313n

Figure 3.

Figure 3

A comparison between a trajectory obtained with the force field OPLSUA (top) and a trajectory obtained with the last iteration of the modified force field (bottom). Both the trajectories are 1ns long. The original force field shows frequent transition in and out of the helical state whose boundaries (as we defined them) are indicated in blue. The molecule spends ~38% of the time in the helical configuration. The modified force field in the bottom figure shows fewer transitions to the helical state where the molecule spends ~10% of the time.