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. 2022 Jul 11;27(14):4432. doi: 10.3390/molecules27144432
r Bond length
θ Bond angle
ϕ Proper dihedral angle
r0 Reference bond length
θ0 Reference bond angle
ϕ0 Reference proper dihedral angle
Kr Force field parameters related to bond length
Kθ Force field parameters related to bond angle
Vn Force field parameters related to proper dihedral angle
q The charge of the atom
rij The intermolecular distance of atoms i and j
σ The length parameters
ε The energy parameters
mia The mass of atom a of molecule i
ria The position of atom a of molecule i
piα The momentum of atom a of molecule i
Mi The mass of the center of mass of molecule i
ri The position of the center of mass of molecule i
pi The momentum of the center of mass of molecule i
yi The y components of molecule i
pyi The momentum of y components of molecule i
Fia The sum of all forces on atom a of molecule i due to interaction potentials
FiaC All forces on atom α of molecule i due to any constraint forces that may be present
i The x-unit vector
ζ The thermostat multiplier
Pxy The xy component of the pressure tensor P
γ˙ The strain rate