Abstract
We propose a method to calculate the temperature dependence of free energy caused by potential function changes by combining λ dynamics with a method to obtain the potential of mean force (the weighted histogram analysis method) in which the free energy at any temperature can be evaluated from one or a few simulations. This method not only allows us to obtain the temperature dependence of free energy but it also has a built-in estimate for sampling errors. The temperature dependence of hydrophobic hydration at 20°C–80°C was successfully reproduced from two or four simulations.
Full Text 
Sign-in/Register to access full text options
Sign-in/Register to access full text options 
Published version (
Free)
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
