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Table 1 Popular analytical queries in MS

From: DCMS: A data analytics and management system for molecular simulation

Query name Definition/Description
Moment of inertia I= i = 1 n m i r i
Moment of inertia on z axis I z = i = 1 n m i r zi
Sum of masses M = i = 1 n m i
Center of mass C = I M
Radius of gyration RG = I z M
Dipole moment D = i = 1 n q i r i
Dipole histogram D z = i = 1 n D z
Electron density ED = i = 1 n ( e i q i ) dz x y
Heat capacity 3000 T boltz 2 T n df VarT
Isothermal compressibility VarV V avg boltz T PresFac
Mean square displacement msd = ( r t + Δ t r t )
Diffusion constant D t = 6 msd ( t ) t
Velocity autocorrelation V acor = ( V t + Δ t V t )
Force autocorrelation F acor = ( F t + Δ t F t )
Density function Histogram of atom counts
Spatial distance histogram (SDH) Histogram of all atom-to-atom distances
RDF rdf ( r ) = SDH ( r ) 4 π r 2 σ r ρ