First Passage Time Boxed Molecular Dynamics

Add to your list(s) Download to your calendar using vCal

• Boris Fackovec (University of Cambridge), Wales Group
• Friday 13 December 2013, 12:00-13:00
• Pfizer Lecture Theatre, Department of Chemistry.

If you have a question about this talk, please contact Dr. Judith B. Rommel.

This work presents a new method for calculating the rate constants for configurational transitions described in terms of a master equation. The method is based on constraining molecular dynamics simulations to boxes in configuration space. The theoretical justification of the method is based on the concept of the mean first passage times rather than the reactive flux, so the exact classical rate constants can be calculated even for systems with non-exponential distributions of first passage times. The efficiency and correctness of the method is demonstrated for toy models and small clusters of Lennard-Jones particles.

This talk is part of the Extra Theoretical Chemistry Seminars series.

This talk is included in these lists:

• All Talks (aka the CURE list)
• Department of Chemistry
• Featured lists
• Lennard-Jones Centre external
• Pfizer Lecture Theatre, Department of Chemistry
• School of Physical Sciences

Note that ex-directory lists are not shown.