FREE-ENERGY FROM CONSTRAINED MOLECULAR-DYNAMICS

Activated processes can be studied in the molecular dynamics (MD) appr oach 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 proble m will be also discussed. (C) 1998 American Institute of Physics.