Editing Thermodynamic integration
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'''Thermodynamic integration''' is used to calculate the difference in the [[Helmholtz energy function]], <math>A</math>, between two states. | '''Thermodynamic integration''' is used to calculate the difference in the [[Helmholtz energy function]], <math>A</math>, between two states. | ||
The path '''must''' be ''continuous'' and ''reversible'' | The path '''must''' be ''continuous'' and ''reversible'' (Ref. 1 Eq. 3.5) | ||
:<math>\Delta A = A(\lambda) - A(\lambda_0) = \int_{\lambda_0}^{\lambda} \left\langle \frac{\partial U(\mathbf{r},\lambda)}{\partial \lambda} \right\rangle_{\lambda} ~\mathrm{d}\lambda</math> | :<math>\Delta A = A(\lambda) - A(\lambda_0) = \int_{\lambda_0}^{\lambda} \left\langle \frac{\partial U(\mathbf{r},\lambda)}{\partial \lambda} \right\rangle_{\lambda} ~\mathrm{d}\lambda</math> | ||
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'''Related reading''' | '''Related reading''' | ||
*[http://dx.doi.org/10.1063/1.3023062 Enrique de Miguel "Estimating errors in free energy calculations from thermodynamic integration using fitted data", Journal of Chemical Physics '''129''' 214112 (2008)] | *[http://dx.doi.org/10.1063/1.3023062 Enrique de Miguel "Estimating errors in free energy calculations from thermodynamic integration using fitted data", Journal of Chemical Physics '''129''' 214112 (2008)] | ||
[[category:classical thermodynamics]] | [[category:classical thermodynamics]] |