6 papers · 1 filter
Nature of Hydrated Electron in Varied Solvation Environments
Ritama Kar, Nisanth N. Nair
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior…
Improving the Scaling and Performance of Multiple Time Stepping based Molecular Dynamics with Hybrid Density Functionals
Sagarmoy Mandal, Ritama Kar, Tobias Kloeffel +2
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) sim…
Boosting the Conformational Sampling by Combining Replica Exchange with Solute Tempering and Well-Sliced Metadynamics
Anji Babu Kapakayala, Nisanth N. Nair
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculatio…
Mean Force Based Temperature Accelerated Sliced Sampling: Efficient Reconstruction of High Dimensional Free Energy Landscapes
Asit Pal, Subhendu Pal, Shivani Verma +2
Temperature Accelerated Sliced Sampling (TASS) is an efficient method to compute high dimensional free energy landscapes. The original TASS method employs the Weighted Histogram An…
Improving the Exploration of High Dimensional Free Energy Landscape by a Combination of Temperature Accelerated Sliced Sampling and Parallel Biasing
Abhinav Gupta, Shivani Verma, Nisanth N. Nair
Biased sampling methods such as the Temperature Accelerated Sliced Sampling (TASS), which can explore high dimensional collective variable (CV) space, is of great interest in free…
CPMD/GULP QM/MM Interface for Modeling Periodic Solids: Implementation and its Application in the Study of Y-Zeolite Supported Rh Clusters
Sudhir K. Sahoo, Nisanth N. Nair
We report here the development of hybrid quantum mechanics/molecular mechanics (QM/MM) interface between the plane-wave density functional theory based CPMD code and the empirical…