## Michael P. Allen and Dominic J. Tildesley

Print publication date: 2017

Print ISBN-13: 9780198803195

Published to Oxford Scholarship Online: November 2017

DOI: 10.1093/oso/9780198803195.001.0001

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# (p.529) List of Roman Symbols

Source:
Computer Simulation of Liquids
Publisher:
Oxford University Press

We give the principal sections in which the symbols are defined or used.

 $A$ generic dynamical variable 2.1 A Helmholtz free energy 2.2 $A$ surface area 14.1 A rotation matrix 3.3 a atomic index within molecule 1.3 a molecular acceleration 3.2 a quaternion 3.3 $B$ generic dynamical variable 2.3 B second virial coefficient 1.4 b atomic index within molecule 1.3 B magnetic field C0 spontaneous curvature 2.13 C1, C2 principal curvatures of a surface 2.13 non-normalized time correlation function 2.7 normalized time correlation function 2.7 ci coefficient in the plane-wave expansion 13.2 CP constant-pressure heat capacity 2.5 CV constant-volume heat capacity 2.3 D diffusion coefficient D diffusion tensor 12.2 dab intramolecular bond length 3.4 $〈D〉$ interface width 14.1 $|D〉$ Slater determinant 13.5 $E$ electric field 1.3 E total internal energy 1.3 e molecular orientation vector 3.3 $F$ external perturbing force 11.2 $F$ Landau free energy 2.13 Fqu quantum force 13.5 f force 1.3 fi orbital occupation number 13.2 f time-dependent probability distribution function 12.6 f fugacity 4.7 fi j force on i due to j 2.4 Fℓ,m regular solid harmonic 6.6 G Gibbs free energy 2.2 (p.530) Ĝ influence function 6.3 G Green’s function 13.6 G matrix of Gaussian random variables 12.2 G metric tensor 2.10 G symmetry function for neural network 5.2 g constraint force 3.4 g number of degrees of freedom 3.8 g Kirkwood g-factor 6.2 gkj switching probability between quantum states 13.6 Gℓ, m irregular solid harmonic 6.6 g(r) pair distribution function gab (rab) site–site pair distribution function 2.6 gℓℓ′ m (r) spherical harmonic coefficients of g g(rij, Ωi, Ωj) molecular pair distribution function 2.6 ℋ Hamiltonian 1.3 H magnetic field strength 6.8 H occupation histogram 9.2 H enthalpy 2.2 ħ Planck’s constant h/2π‎ 2.9 h indicator function 10.2 H (x, ∆ x) top-hat function I ionic strength 6.5 I moment of inertia tensor 3.3 i atomic or molecular index 1.3 j electric current 6.8 j atomic or molecular index 1.3 $K$ kinetic energy 1.3 k wavevector 1.6 k rate constant 10.2 kB Boltzmann’s constant 1.3 $L$ Lagrangian 3.1 L simulation box length 1.6 iL Liouville operator 2.1 ℓ molecular angular momentum 3.3 ℓ grid spacing 13.2 Lℓ,m local expansion coefficient 6.6 m vector of integers 6.2 m possible outcome or state label 4.3 m molecular mass 1.3 MI mass of the nucleus I 13.1 Mℓ, m multipole expansion coefficient 6.6 N number of atoms or molecules 1.3 n axis of rotation 3.3 n nematic director n possible outcome or state label 4.3 (p.531) O octopole moment 1.3 P number of processors in a parallel computer P pressure 2.1 P pressure tensor 14.1 $P$ instantaneous pressure 2.4 p molecular momentum 1.3 PI nuclear momentum 13.4 Pℓ Legendre polynomial 2.14 Q thermostat inertia 3.8 Q quadrupole moment 1.3 Q partition function 2.1 Q orientational order tensor 2.14 q generalized coordinate 1.3 q charge 1.3 q(r) reaction coordinate 10.1 q† transition state 10.2 r position 1.3 ri j i–j separation 1.3 rab a–b site–site separation vector = ri a − rjb 1.3 rc potential cutoff distance 1.6 re equimolar dividing surface 14.5 RI nuclear position 13.1 ri j i–j separation vector = ri − rj 1.3 rs, m mechanically defined radius of tension 14.5 S entropy 2.2 $S$ action 13.6 s 2D position = (x, y) 2.12 s box-scaled position vectors 4.5 s statistical inefficiency 8.4 s imaginary time 13.4 sc number of cells 6.3 $T$ instantaneous temperature 2.4 T temperature 2.1 T transformation matrix 9.3 t time 2.1 $tA$ correlation time 2.7 U propagator 3.2 uia normal modes 13.4 V volume 2.1 $V$ potential energy 1.3 v molecular velocity 2.7 v(rij) i–j pair potential 1.3 W weighting function 9.2 W barostat inertia 3.9 W charge assignment function 6.3 (p.532) $W$ instantaneous total virial 2.4 $W$ work 11.6 w Wiener process 12.2 w(ri j) pair virial 2.4 $X$ instantaneous total hypervirial 2.5 x (ri j) pair hypervirial 2.5 Yℓm spherical harmonic function 2.6 Z configurational integral 2.2 z valence 6.5 z activity 4.6