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monteswitch

monteswitch is a program which uses the Monte Carlo method to evaluate the free energy difference between two user-defined phases with user-defined inter-particle interactions. It is special because it does this very efficiently, using, in addition to the conventional particle and volume moves, a 'switch' Monte Carlo move which jumps directly between the two phases, bypassing the free energy barrier separating them. The two 'phases' are user-defined, and could be two different crystalline solids, or two different Hamiltonians.

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A program for applying the lattice-switch Monte Carlo method to calculate the free energy difference between two solid phases

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