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. 2022 Mar 4;23(5):2829. doi: 10.3390/ijms23052829
a Acceleration
Δx1, Δx2 Displacement
Ff (Fx Fy Fz) Friction (direction vectors)
ΔE Energy change
Tg Glass transition temperature
θ0 Bond angle
r0 Bond length
φ Dihedral angle
Kb Bond stretching force constant
Kθ Bond angle bending force constant
Ci Dihedral angle polyharmony coefficient
σij The collision diameter
εij The minimum of the potential for the interaction
Ebond Eangle Edihedral Bond length, bond angle, dihedral angle energy
Eijr Interaction energy
C Energy displacement coefficient
EKtol Total kinetic energy
EKcom Centroid kinetic energy
mi Atomic mass
vx¯ vy¯ vz¯ Average speed
EKj Atomic kinetic energy
Tj Temperature