Thermodynamic integration
Overview
Molecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
simulation. Free energy
Thermodynamic free energy
The thermodynamic free energy is the amount of work that a thermodynamic system can perform. The concept is useful in the thermodynamics of chemical or thermal processes in engineering and science. The free energy is the internal energy of a system less the amount of energy that cannot be used to...
difference is one quantity commonly computed in this way; since they are not simply functions of the phase space coordinates of the system, but are related to the canonical partition function Q(N,V,T), they cannot be directly measured in a simulation.
Quotations
All men have a right to remain in a state of nature as long as they please; and in case of intolerable oppression, civil or religious, to leave the society they belong to, and enter into another.
The Rights of the Colonists (1772)
In regard to religion, mutual toleration in the different professions thereof is what all good and candid minds in all ages have ever practised, and, both by precept and example, inculcated on mankind.
The Rights of the Colonists (1772)
The natural liberty of man is to be free from any superior power on Earth, and not to be under the will or legislative authority of man, but only to have the law of nature for his rule.
The Rights of the Colonists (1772)