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. (C) 1998 American Institute of Physics.
Free energy from constrained molecular dynamics / Michiel, Sprik; Ciccotti, Giovanni. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 109:18(1998), pp. 7737-7744. [10.1063/1.477419]
Free energy from constrained molecular dynamics
CICCOTTI, Giovanni
1998
Abstract
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. (C) 1998 American Institute of Physics.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
