Affiliation:
1. Mayo Foundation, Rochester, Minn. 55905, USA
Abstract
The free energy perturbation technique employing molecular dynamics simulations is more powerful than may be at first apparent. Intrinsically, one can obtain energies and possibly other expectation values even under decidedly non-equilibrium conditions. Interesting questions are thereby raised about irreversible processes, ergodicity, and time-ordering. Techniques and formulas are presented herein with which to extend the power of simulations into the far-from-equilibrium regime to identify "natural" steady-state regimes, where, ordinarily, one would expect the effects of nonergodicity to limit the utility of such simulations.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications
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