Blog
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Jul 30, 2025
Molecular dynamics (MD) simulations are traditionally built on the ergodic hypothesis and the principles of equilibrium statistical mechanics. However, many real-world processes—such as water flowing through a membrane—occur under steady-state, non-equilibrium conditions. This raises a key question: how can MD, originally developed for equilibrium systems, yield reliable predictions for non-equilibrium steady states?
Let’s begin by reviewing the core principles of MD at equilibrium, and then examine how these adapt to non-equilibrium scenarios.
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Apr 20, 2025
Molecular simulations have emerged as a powerful tool for designing materials with tailored properties. By modeling the motion of atoms and molecules, they provide valuable insights into phenomena such as how polymer chains stretch and break under stress, how membranes filter ions, or how molecules self-assemble into functional structures. By capturing atomic-level interactions, molecular simulations offer a perspective on material behavior that is often difficult to access experimentally.
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Aug 25, 2021
In today’s blog post, I want to reflect on my journey toward becoming a practitioner of molecular modeling and simulations. My very first exposure to computer simulations in solving engineering problems was attending a Computational Fluid Dynamics (CFD) workshop during my sophomore year. The workshop was funded by the TEQIP program from the Government of India, and I came across the flyer in my dorm’s notice board a couple of days before it was scheduled for.
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Jun 1, 2021
I wrote my first formal research proposal for a software fellowship offered by The Molecular Sciences Software Institute(MolSSI). MolSSI invited two-page proposals on developing software for challenging computational chemistry problems. My proposal was not recommended for funding, but there were some valuable lessons I learned from this experience.
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