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A More Concise Expression

The first term can be computed in a straightforward way using the Lagrange multiplier A. A derivation similar to the one given in Sect. 4.5.3 [see (4.27)] leads to [Pg.137]

The Fixman potential is not needed here since we are sampling with Hamiltonian Jtf. The second term is (4.31) can be expressed in terms of [Pg.137]

If we are interested (as is almost always the case) in computing free energy differences, the factor y/nj2/3 can be ignored. The factor Ze r represents a contribution to the free energy, in addition to the mechanical forces given by A, due to entropic effects. [Pg.137]

This expression involves only the computation of the gradient of . A comparison with (4.28) which requires the same constrained simulation but a different equation for dA/d underscores the simplicity of this new expression. A similar expression was derived by Schlitter et al. 141 -44]. [Pg.137]


See other pages where A More Concise Expression is mentioned: [Pg.136]    [Pg.122]   


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CONCISE

Conciseness

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