To understand how the conformational space of small peptide fragments determine the formation of protein three-dimensional structures is one of the important goals of modern biochemistry and structural biology. Achieving this goal will allow significant progress, for example, in the design of specific enzyme-based catalysts which would greatly simplify chemical synthesis in industry. Full...
Study of friction and energy dissipation always relied on direct observations. Actual theories provide limited prediction on the frictional and dissipative properties if only the material chemistry and geometry are known. We here develop a framework to study intrinsic friction and energy dissipation based on the only knowledge of the normal modes of the system at the equilibrium. To this aim,...
VASP software (Vienna ab-initio simulation package) is one of the widely used Density Functional Theory implementations to predict and design materials properties. As such, it is present almost on all supercomputers and it is also a numerical code that heavily uses computational resources. On new architectures, however, the default compilations of VASP are often sub optimal, resulting in an...
