论文信息 - Free energy from constrained molecular dynamics

Free energy from constrained molecular dynamics

Activated processes can be studied in the molecular dynamics (MD) approach by imposing a mechanical constraint on the corresponding reaction coordinate and by performing a kind of thermodynamic integration. The blue-moon ensemble method provides us with the correct algorithm for computing the potential of mean force and the transmission coefficient. Here we show a procedure for obtaining the mean force directly from the average force of constraint and a geometric correction term which is easy to compute in MD simulations. Previous work on the same problem will be also discussed.

Michiel Sprik | Giovanni Ciccotti | G. Ciccotti | M. Sprik

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