Accelerating Dynamical Simulations
- Location
- CECAM, Lyon, France
- Dates
- begins a.m. Monday 22 March 2004
- ends p.m. Wednesday 24 March 2004
- Organisers
- Professor Mike Allen, Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL, United Kingdom.
- Professor Gerald Kneller, Centre de Biophysique Moleculaire, CNRS, Rue Charles Sadron, F-45071 Orleans Cedex 2, France.
- Financial Support
- SIMU
- CCP5
- Draft Programme and Participant List
- program.pdf (65kB) (revised March 17).
Motivation
The intention is for this to be a workshop devoted to discussions of methodology, rather than a conference with presentation of scientific results. The problem of bridging the timescale gap lies within the SIMU area, and also within the current focus of CCP5 activities, and there are several aspects, which may be broadly segregated into two classes: (i) where the aim is to extract the long-time essential dynamics as faithfully as possible, and (ii) where the acceleration is simply applied to an equilibration stage, or phase-space exploration stage, which can be unphysical provided correct sampling of starting configurations for exact dynamics is guaranteed.
A list of the aspects typically covered in current research is:
- rapid equilibration using possibly unphysical dynamics or models
- parallel tempering with soft potentials, different densities, different temperatures
- switching polymer entanglements on and off
- transition path sampling methods for rare events
- design of lower-order descriptions based on stochastic remodelling
- links with signal processing
- time-stepping methods
- hyperdynamics
- kinetic Monte Carlo schemes for multiple-minimum problems
- time-temperature superposition rules
- conformational flooding
The workshop will concentrate on algorithmic approaches to speeding up simulations, especially trying to assess how rigorous the different approaches are, and to judge the reasons for success (or failure) of the more empirical approaches. The formal mathematical and statistical-mechanical background to the various proposed methods would be the main focus of discussion. Ways of checking the success or failure of methods would also be a focus: how to extract the essential dynamics from a microscopic simulation and feed this information into the design of a successful approximate method. Hence, signal processing and slow-mode analysis are relevant.
The meeting will avoid, as much as possible, discussion of the much wider field of mesoscale modelling, spatial coarse-graining, effective many-body potentials and so on, but would concentrate on simulations which intend to model dynamical behaviour in a way consistent with a prescribed microscopic model. The workshop would assess the progress that has been made within and outside SIMU in the last few years in this area, clarify the current situation, and summarize outstanding problems that need to be tackled in the future.
Confirmed Participants
- Mike Allen (University of Warwick)
- Jamshed Anwar (Kings College, London)
- Gerard Barkema (Utrecht University)
Efficient sampling in complex materials at finite temperature with activation-relaxation techniques
- Frederic Barmes (CECAM, Lyon)
- Mark Basham (University of Reading)
- Gerhard Besold (Max Planck Institute for Polymer Research, Mainz)
Meso- and multi-scale modeling approaches to soft matter systems
- Wim Briels (University of Twente)
Entanglements in polymer melts
- Branislav Brutovsky (Uni. P. Safarik, Kosice)
Acceleration of molecular dynamics simulation by linear prediction of time series
- Paul Fleurat-Lessard (ENS, Lyon)
- Mauro Ferrario (University of Modena)
MD with non-Hamiltonian phase space flows
- Marie-Pierre Gaigeot (Universite d'Evry)
- John Harding (University College, London)
Use of Temperature Accelerated Dynamics to model bulk and surface diffusion
- Duncan Harris (University College, London)
- David Heyes (University of Surrey)
Near-Hard Spheres: The Properties of the Fluid and Simulation Strategies
- Gerald Kneller (CNRS, Orleans)
- Brian Laird (University of Kansas)
Statistical Mechanics by Design: Generating Arbitrary Statistical Distributions in Molecular Dynamics Simulation
- Frederic Legoll (CERMICS)
High-order averaging schemes for molecular dynamics simulations
- Ben Leimkuhler (University of Leicester)
Dynamical Thermostatting Techniques: Hamiltonian Chains and Multiple Scales Models
- Simone Melchionna (INFM, Rome)
Changing the time scale of arbitrary degrees of freedom
- Paul Mulheran (University of Reading)
Simulations of island dynamics: On-the-fly kinetic Monte Carlo and Temperature Accelerated Dynamics
- Petr Plechac (University of Warwick)
Analysis of coarse-graining strategies for lattice MC simulations
- Pierre Poulain (C.N.R.S. & Université Lyon I)
- Sebastian Reich (Imperial College, London)
Numerical methods for underresolved simulations
- Carlos Sanz-Navarro (University of Loughborough)
Definition of a Global Bias Potential for Hyperdynamics
- Kurt Smith (Université Claude Bernard, Lyon)
- Doros Theodorou (National Technical University of Athens)
Connectivity-altering Monte Carlo algorithms for sampling the configuration space of long-chain polymers
- Titus van Erp (CECAM, Lyon)
From Transition Path Sampling to Transition Interface Sampling
- Tiffany Walsh (University of Warwick)
- Yibing Shan (D. E. Shaw Research & Development, New York)
The total number of participants is limited to 30. Those who wish to attend should contact Mike Allen.
Practical Arrangements
Participants should aim to arrive at the weekend; the meeting will start early Monday morning and finish after lunch on Wednesday. Directions to CECAM may be found on the practical information page. Travel expenses supported by receipts will be refunded up to a maximum of
- 150 euro (participants from Europe)
- 300 euro (participants from USA)
Participants may make their own accommodation arrangements using the information on the hotels page, or may ask for help by emailing the CECAM secretary Emmanuelle Crespeau. An accommodation and subsistence allowance will be provided at a rate of
- 80 euro / day, for 3 days = 240 euro (participants staying in hotels)
- 30 euro / day, for 3 days = 90 euro (participants staying in ENS rooms)
