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Materials Research Institute



Further Perspectives for Holonomic Constraints in Molecular Dynamics, with Professor Giovanni Ciccotti, University of Rome

Image: Giovanni Ciccotti
Giovanni Ciccotti

Date: 29 November 2018   Time: 17:00 - 18:00

For more than sixty years Molecular Dynamics (MD) simulation (with its cousin Metropolis MonteCarlo) has provided a major tool to progress our knowledge of all non-trivial condensed matter systems (liquids, soft and biological matter, materials science, etc). A non trivial part in this remarked progress is due to the introduction of (holomic) constraints. At first holonomic constraints, once technically domesticated, permitted to extend MD from simple atomic to molecular systems, including large molecules (polymers, proteins, etc). Then, once the ensemble of a system subjected to constraints was formally derived, the concept of a constrained system has been used, as a variety of Maxwell demon, to simulate rare events and, so, a variety of activated processes (the Blue Moon ensemble). During this evolution, the problem of representing by simulation both nonequilibrium situations and various thermodynamic ensembles, beyond the microcanonical one, has requested to extend the treatment of constraints to non-hamiltonian dynamics. Finally, we have recently discovered that phantom zero-mass particles constrained to a system of real particles can be introduced to solve in a seamless manner the MD simulation of polarizable systems, still now the nightmare of MD practitioners. Further progress in this direction is in sight. This seminar will review the results achieved and sketch out some promising developments.

Location:  Room G01, Royal School of Mines, Imperial College London
Arranged by::  Thomas Young Centre
Contact:  Ms Hafiza Bibi