Luca Maragliano (CIMS)

Free energy calculations are of central importance in Molecular Dynamics (MD) simulations. Most of the currently used techniques rely on regularly spaced grids and/or extensive sampling, and they become inadequate when the free energy we want to compute is in more than two dimensions. I will describe a new method to map free energy landscapes in several dimensions based on an variational interpolation technique using radial-basis functions. The method will be illustrated on simple examples and then used in a MD example to reconstruct the four dimensional free energy landscape of the solvated alanine dipeptide molecule.

The work is joint with Eric Vanden-Eijnden.