Pratyush Tiwary©2012

"The way to get good ideas is to have a lot of ideas, and throw away the bad ones."


I am a Post-doctoral scholar in Prof. Michele Parrinello's group at Department of Chemistry and Applied Biosciences, ETH. Prior to this I obtained my PhD from Department of Applied Physics & Materials Science, Caltech. During my PhD and currently, my interest has been in developing Statistical Mechanics based enhanced sampling methods for simulating complex biological and engineering materials, especially at laboratory time scales, using classical and quantum frameworks. I then apply these tools to study a range of problems, such as but not limited to:

How much time does a drug take to unbind from its host protein, and what pathway does it take?
What morphologies do deposited adatoms adopt on a thin film, and in how much time?
How do dislocations nucleate? How long do they take to appear and when, where and why do they disappear?

Please check out the Publications page for a detailed list of publications.


(February 2014) We now have a way to ascertain the reliability of dynamics reconstructed from metadynamics. See article published in J. Chem. Theor. Comp. for details! The article also provides a simple MATLAB script that can be used for this.

(Conference announcement) We are organizing a CECAM workshop on 'Long time dynamics from short time simulations' in Lugano, Switzerland from March 12-14 in 2014. Please visit the conference website for more details including list of speakers and how to apply.

(November 2013) "From metadynamics to dynamics" published in Physical Review Letters, where it has been chosen as one of the spotlight articles in that issue. Using this, it is now possible to recover real time from Metadynamics simulations. The protocol is simple, and can be used with many MD codes of your choice via the Metadynamics plugin PLUMED.

(February 2013) Long-time scale MD code SISYPHUS is now available for download! SISYPHUS uses a combination of unbiased MD and biased Monte Carlo sampling, and is desgined for solid-state systems. Read more about SISYPHUS in the original paper.


California Institute of Technology
Department of Applied Physics and Materials Science

Indian Institute of Technology, Banaras Hindu University, Varanasi
Department of Metallurgical Engineering

  • B. Tech. (2003-2007)