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cond-mat.soft2025
Equipartition and the temperature of maximum density of TIP4/2005 water
Dilipkumar N. Asthagiri, Thiago Pinheiro dos Santos, Thomas L. Beck
We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps 0.25, 0.50, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or…
cond-mat.soft2025
Consequences of the failure of equipartition for the p-V behavior of liquid water and the hydration free energy components of a small protein
Dilipkumar N. Asthagiri, Arjun Valiya Parambathu, Thomas L. Beck
Earlier we showed that in the molecular dynamics simulation of a rigid model of water it is necessary to use an integration time-step fs to ensure equipartition betwe…