Molecular Dynamics Simulation for Serial and Parallel Computation Using Leaf Frog Algorithm
Debangan Mandal, Kumar A. Shukla, Aditya Ghosh, Ankur Gupta, Dharmesh Dhabliya
Abstract
This will serve as a useful and illuminating case study for demonstrating how molecular dynamics simulation may be implemented and how its computational execution time can be optimised. Molecular Dynamics is a teaching tool that simulates the behaviour of molecules in a reactive combination. To better understand the complexities of chemical processes, we have recently been obliged and forced to embrace the help of computational methodologies. In this work, we show how to reproduce the Leaf Frog Algorithm for determining the velocities and velocities of molecules in response to external forces. A solution to a basic equation of motion based on Newton's laws of motion. That kind of simulation is notoriously memory and CPU intensive. The idea of parallelizing simulation techniques is one baby step toward a more comprehensive workable solution. Time-to-execution has been simulated for both serial and parallel computing by taking kinetic and potential energy into account.