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. Author manuscript; available in PMC: 2016 Dec 8.
Published in final edited form as: J Chem Theory Comput. 2015 Nov 25;11(12):5624–5637. doi: 10.1021/acs.jctc.5b00648

Figure 4.

Figure 4

The volume as a function of time in constant pressure simulations. The results of the deterministic simulation are shown in green while the simulations with friction γ equal to 0.01 and 0.1 are shown in blue and red, respectively. In panel A we plot a nanosecond simulation while in panel B only the first 100 ps are shown. Ringing phenomenon is clearly present in the deterministic simulation and is reduced in the stochastic algorithm depending on the size of the friction coefficient. The relaxation time to the preset pressure also depends on the value of the friction coefficient.