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Force-torque correlations

1980; Taylor & Francis; Volume: 40; Issue: 3 Linguagem: Inglês

10.1080/00268978000101831

1362-3028

William A. Steele,

Protein Structure and Dynamics

The equilibrium force-torque correlation ⟨Nf⟩ is studied, first for a general fluid in which the intermolecular potential is expanded in generalized spherical harmonics, and then for the specific case of homonuclear diatomic molecules. If coordinate axes are taken with z axis parallel to the 12 intermolecular vector, it is shown that two (and only two) elements of the tensor are non-zero : ⟨nx (12)fy (12)⟩ = -⟨ny (12)fx (12)⟩. For the linear molecule, these elements are evaluated in the limit of zero density for the atom-atom model of the potential. Example calculations are done, numerically for finite L (where L is the length of the diatomic molecule) and analytically in the limit of small L.