Google Summer of Code Student 2019

We are happy to anounce that MDAnalysis is hosting one GSoC students for NumFOCUS this year, Ninad Bhat (@NinadBhat) on GitHub).

Ninad Bhat: Better Periodic Boundary Handling

Ninad Bhat

Molecular simulations are predominantly ran under periodic boundary conditions, i.e., upon leaving one face of the simulation volume, you re-enter in the opposite face. This can lead to molecules being split over the periodic boundary, which requires rectification before performing calculations. In this project, Ninad will implement wrapping and unwrapping functionality in the various AtomGroup methods that use the position of particles, e.g., the calculation of the center of mass. In order to improve performance, the wrapping and unwrapping methods will be implemented in Cython.

Ninad is a senior undergraduate at IIT Bombay. He is working with Phase Field Modelling for his master thesis and has also used molecular dynamics for some of his projects. He has been contributing to different open source projects since 2016 and credits most of his programming knowledge to it. During GSoC, he aims to improve his software development skills while also getting a deeper understanding of molecular dynamics.

Ninad will describe his progress on his blog.

@jbarnoud @richardjgowers @micaela-matta @orbeckst (mentors)