Free energy penalty

This measures the free energy penalty associated with the freezing of rotatable torsions. 

The first, third and fourth terms on the right-hand side of this equation are the real space version of eqn 2.6. The second term accounts for the quadratic free energy penalty for fluctuations with wavevectors close to the sphere q = q. The... 

Crown ethers continue to be one of the most useful parts of supramolecular chemistry/91 From the beginning computations of metal ions complexes with synthetic ionophores/101 which have been aptly reviewed/111 emphasized the importance of including explicitly solvation in free energy calculations, also with ab initio calculations on calixarene complexes/121 Molecular dynamics simulations of 18-crown-6 ether complexes in aqueous solutions predict too low affinities, but at least correctly reproduce the sequence trend K+ > Rb+ > Cs+ > Na+. However, only the selection of K+ over Rb+ and Cs+ is ascribed to the cation size relative to that of the crown cavity, whereas K+ appears in these calculations to be selected over Na+ as consequence of the greater free energy penalty involved in displacing water molecules ftomNa/1131... 

Relative probabilities to find chain ends at distances much larger than the average end-to-end distance are related to the free energy penalty due "TO chain elongation [see Problem 3.15 and Eq. (3.42) -------------------------... 

The characteristic feature of the technique is the behaviour of the system if the overall density NIV lies in a two-phase region. For a single simulation box, both phases would appear, with an interface between them in the Gibbs ensemble, the interface free energy penalty can be avoided by the system arranging to have each phase entirely in its own box. This phase separation happens automatically during the equilibration stage of the simulation. 

W Coefficient representing the free energy penalty to overcome the unstable... 

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