Simulation Algorithm That Conserves Energy and Momentum for Molecular Dynamics of Systems Driven by Switching Potentials

Figure 2

Temperature profile across the cell for different set conditions 𝑎−𝑒 for temperature 𝑇^∗ and step time 𝛿𝑡 pairs (𝑇^∗,𝛿𝑡) where 𝑎=(8.0,2.0𝑒𝑝−3),𝑏=(8.0,5.0𝑒𝑝−4),𝑐=(8.0,5.0𝑒𝑝−5),𝑑=(12.0,5.0𝑒𝑝−5),𝑒=(16.0,5.0𝑒𝑝−5). The curves {𝑙1,𝑙3,𝑡1,𝑡2,𝑡3} results with the application of the algorithm at 𝑟_𝑏 and 𝑟_𝑓 with associated conditions 𝑙1⇔𝑎,𝑙3⇔𝑏,𝑡1⇔𝑐,𝑡2⇔𝑑,𝑡3⇔𝑒 while the curves {𝑙2,𝑙4,𝑙5,𝑙6,𝑙7} are for the cases without implementing the algorithm with the associated conditions 𝑙2⇔𝑎, 𝑙4⇔𝑏, 𝑙5⇔𝑐, 𝑙6⇔𝑑, 𝑙7⇔𝑒, where 𝑒𝑝𝑥≡10^𝑥.