CALCULATION OF TEMPERATURE-DEPENDENCE OF FREE-ENERGY CAUSED BY POTENTIAL FUNCTION CHANGES

We propose a method to calculate the temperature dependence of free en ergy caused by potential function changes by combining lambda dynamics with a method to obtain the potential of mean force (the weighted his togram analysis method) in which the free energy at any temperature ca n be evaluated from one or a few simulations. This method not only all ows us to obtain the temperature dependence of free energy but it also has a built-in estimate for sampling errors. The temperature dependen ce of hydrophobic hydration at 20 degrees C-80 degrees C was successfu lly reproduced from two or four simulations. (C) 1998 Elsevier Science B.V. All rights reserved.