InScience My DatabyAngela K·Aug 22, 2024How To Get Started With Analysing Your Simulation DataWhen I conducted my first molecular dynamics (MD) simulation as a first year PhD candidate, I was super excited! But the next thing I…
InOpen-Source Science (OSSci)byTim Bonnemann·Sep 21, 2023Spotlight: MDAnalysis–Python Library to Analyze Molecular Dynamics SimulationsWelcome to our new Spotlight Series, where we get to know science-focused open-source software projects in order to better understand the…
Sulstice·Jan 24, 2022How I was checking to tell if there was convergence in my simulations.When you run multiple molecular dynamic simulations at once, not always do the numbers remain stable or even align. It can be completely…
Sulstice·Dec 11, 2021Controlling Tumbling Effects in a Molecular Dynamics Simulation.Tumbling is the rotational direction and speed of an object as it’s spinning.
Sulstice·Dec 5, 2021Analyzing Dipole Moments in Molecular Dynamics SimulationsMolecular Dynamics is the study of the movement of atoms and observing how they move in space. From here you can infer something or reasons…
Sulstice·Oct 10, 2020Exploring Multi-Processing for Exhaustive Hydrogen Bonding Analysis using MDAnalysis and FuturesSo here I am, First Year PhD Student, and it’s been a daunting process to get into but if you’re like me and have these similar…
