NP 5 - Formulation for constant temperature and pressure II...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Formulation for constant temperature and pressure II s s Q sgkT d m sV s Q 2 i 2 i i 3 / 2 + = It could be a good idea to rewrite the equations of motion in real time: s V s M d F V 3 s d m V 3 s P s V M i i i 3 / 2 2 i 2 i i 3 / 1 2 2 + + + = i i i i i 3 / 1 i i d s m s 1 d V m V 3 2 F V 1 d m = For more discussion of (N,P,T) MD simulation technique you can read B. L. Holian, A. F. Voter, and R. Ravelo, Thermostatted molecular dynamics: how to avoid the Toda demon hidden in Nosé-Hoover dynamics, Phys. Rev.E 52 , 2338 (1995). All derivatives here are derivatives by real time
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Sh ū ichi Nosé and Fumiko Yonezawa, Isothermal-isobaric computer simulations of melting and crystallization of a Lennard-Jones system, J. Chem. Phys. 84 , 1803 (1986) Volume (V) vs temperature (T) for crystals (filled circles) and liquids (open
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NP 5 - Formulation for constant temperature and pressure II...

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