Exploring High Dimensional Free Energy Landscapes: Temperature Accelerated Sliced Sampling

Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of these methods decreases with increasing number of collective variables, which severely limits the predictive power of the enhanced sampling approaches. Here we propose a method called Temperature Accelerated Sliced Sampling (TASS) that combines temperature accelerated molecular dynamics with umbrella sampling and metadynamics to sample the collective variable space in an efficient manner. The presented method can sample a large number of collective variables and is advantageous for controlled exploration of broad and unbound free energy basins. TASS is also shown to achieve quick free energy convergence and is practically usable with ab initio molecular dynamics techniques

Sampling Free Energy Surfaces as Slices by Combining Umbrella Sampling and Metadynamics

Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes. MTD sampling is based on filling the free energy basins by biasing potentials and thus for cases with flat, broad and unbound free energy wells, the computational time to sample them becomes very large. To alleviate this problem, we combine the standard Umbrella Sampling (US) technique with MTD to sample orthogonal collective variables (CVs) in a simultaneous way. Within this scheme, we construct the equilibrium distribution of CVs from biased distributions obtained from independent MTD simulations with umbrella potentials. Reweighting is carried out by a procedure that combines US reweighting and Tiwary-Parrinello MTD reweighting within the Weighted Histogram Analysis Method (WHAM). The approach is ideal for a controlled sampling of a CV in a MTD simulation, making it computationally efficient in sampling flat, broad and unbound free energy surfaces. This technique also allows for a distributed sampling of a high-dimensional free energy surface, further increasing the computational efficiency in sampling. We demonstrate the application of this technique in sampling high-dimensional surface for various chemical reactions using ab initio and QM/MM hybrid molecular dynamics simulations. Further, in order to carry out MTD bias reweighting for computing forward reaction barriers in ab initio or QM/MM simulations, we propose a computationally affordable approach that does not require recrossing trajectories

Confusing Sterile Neutrinos with Deviation from Tribimaximal Mixing at Neutrino Telescopes

We expound the impact of extra sterile species on the ultra high energy neutrino fluxes in neutrino telescopes. We use three types of well-known flux ratios and compare the values of these flux ratios in presence of sterile neutrinos, with those predicted by deviation from the tribimaximal mixing scheme. We show that in the upcoming neutrino telescopes, its easy to confuse between the signature of sterile neutrinos with that of the deviation from tribimaximal mixing. We also show that if the measured flux ratios acquire a value well outside the range predicted by the standard scenario with three active neutrinos only, it might be possible to tell the presence of extra sterile neutrinos by observing ultra high energy neutrinos in future neutrino telescopes.Comment: 22 pages, version to appear in Phys. Rev.