ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
A general method is presented to reduce the simulation time required to compute the relative free energy between two states X and Y of a molecular system by computer simulation. Although the free energy difference ΔAx→y is, in principle, independent of the pathway chosen to change X into Y, in practice its choice strongly affects the accuracy of the obtained ΔA value. The optimum path is the one for which the relaxation time of the system τsystem attains a minimum, allowing the system to remain as close as possible near equilibrium during a simulation. Downscaling the relevant parts of the potential energy function before the change from X to Y is made, and upscaling afterwards is a rather general way to shorten τsystem and thus save computing time. For a model system of butane like molecules the proposed procedure is more than 1 order of magnitude more efficient than the conventional technique of direct interconversion from state X to state Y.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459753
