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The ABF Algorithm

When biasing the system, an external force AV is applied to improve the sampling along . Since this force is added, the calculation of the derivative of — to must be modified. Consider (4.35). The first term does not require any correction since x and x are sampled according to the correct distribution. However x includes the ABF force whose contribution needs to be removed to compute the free energy derivative. The correction is equal to [Pg.143]

The full ABF algorithm consists of two parts, which are summarized below (Algorithms 1 and 2). Any molecular dynamics code can easily be updated to include these modifications. [Pg.143]


See other pages where The ABF Algorithm is mentioned: [Pg.142]    [Pg.143]   


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The Algorithms

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