Thermodynamic integration: Difference between revisions
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Carl McBride (talk | contribs) m (New page: Used to calculate the free energy difference between two states. The path must be ''continuous'' and ''reversible''. One has a continuously variable energy function <math>U_\lambda</math>...) |
Carl McBride (talk | contribs) mNo edit summary |
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The path must be ''continuous'' and ''reversible''. | The path must be ''continuous'' and ''reversible''. | ||
One has a continuously variable energy function <math>U_\lambda</math> such that | One has a continuously variable energy function <math>U_\lambda</math> such that | ||
<math>\lambda=0</math>, <math>U_\lambda=U_0</math> | <math>\lambda=0</math>, <math>U_\lambda=U_0</math> and <math>\lambda=1</math>, <math>U_\lambda=U</math> | ||
and | |||
<math>\lambda=1</math>, <math>U_\lambda=U</math> | |||
<math>\Delta A = A - A_0 = \int_0^1 d\lambda | :<math>\Delta A = A - A_0 = \int_0^1 d\lambda \langle\frac{\partial U_\lambda}{\partial \lambda}\rangle_{\lambda}</math> | ||
:<math>\left.U_\lambda\right.=(1-\lambda)U_0 + \lambda U</math> | |||
<math>U_\lambda=(1-\lambda)U_0 + \lambda U</math> | |||
Revision as of 12:35, 23 February 2007
Used to calculate the free energy difference between two states. The path must be continuous and reversible. One has a continuously variable energy function such that , and ,
