The Scientific World Journal / 2013 / Article / Fig 2

Research Article

Common Force Field Thermodynamics of Cholesterol

Figure 2

Relative contribution to the total energy from 5 ns of MD simulation (gas phase at 300 K) based on force fields: (a) AMBER(RESP), (b) AMBER(bcc), (c) CHARMM, and (d) GROMACS. All panels show the relative contribution of kinetic (blue) versus potential energy (red) to the total energy and the relative fraction of different types of potentials to the nonbonded energy (pie charts examining those degrees of freedom that have been characterized by PCA; see Figure 1).
207287.fig.002a
(a)
207287.fig.002b
(b)
207287.fig.002c
(c)
207287.fig.002d
(d)

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