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EnglishActivated 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.
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| Titolo: | Free energy from constrained molecular dynamics |
| Autori: | |
| Data di pubblicazione: | 1998 |
| Rivista: | |
| 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. |
| Handle: | http://hdl.handle.net/11573/33345 |
| Appare nella tipologia: | 01a Articolo in rivista |
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