(119d) Wang-Landau Simulations for Self-Assembling Systems

Maerzke, K. A., Vanderbilt University
Cummings, P. T., Vanderbilt University
McCabe, C., Vanderbilt University

Understanding the relative free energies of various conformations of macromolecules and the phase transitions in self-assembled systems is an extremely important area of study; however, limited progress has been made to date since the calculation of free energy remains a significant challenge for molecular simulation.  A recent breakthrough in this area is the Wang-Landau method, which allows for the direct calculation of the density of states, and thus the free energy.  Wang-Landau simulations for continuous molecular systems present several challenges regarding efficient implementation and sampling techniques that must be overcome to utililize the method broadly. We will discuss the ways in which we overcome these difficulties for a simple implicit solvent lipid model.