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Constant pressurepressureagainsttime139NPT ensembleRescale space and time:and use Hamiltonian:Hp iN22 2pi ps pV23 2i12mVis1 32Q2WpsVVV x ( m1) kTlnspVii1 3140
givingequationsof motion:NPT ensembledxHii1dt p 3 2i mVisspds Hps dt p QdV HpV dt pVWdp1iH3 xVV xii fidt xi2Ndp1 sHpi ( m 1)kT 2dt s s 3 2i1mVis2Ndp1 pi1VH x 3 2i xVV xii3pdt V V 3 2i1 mVis141NPT ensembleThis can be written in real scales as: p x , p f pii 1 i i imV 3i21 Npi ( m1)kQTi1miVP pV , 3Vt kTwhere t p is a relaxation time for the pressure fluctuations.p142
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Potentialshard core interaction 0.3
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PotentialsLenard Jones potentialε
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Verlet method• One needs to store
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