Molecular dynamics types of approaches for simulating diverse physical situations have been proliferating in recent years. The time seems right for getting people together to further develop these ideas. We feel that an informal workshop located in western Colorado can foster a lively exchange of ideas without the pressure of a formal sequence of talks. The length of this workshop is designed to provide not only enough time for the participants to generate new ideas and start new collaborations, but the opportunity to attend in spite of conflicting oblications. The potential list of issues include:
(1) What are the best and/or the most effective ways to simulate a given equilibrium ensemble?
(2) Extensions of the molecular dynamics methods to far from equilibrium situations and transport phenomena
(3) Establishing a link between molecular dynamics approaches and stochastic methods (e.g. Langevin or Langevin-Boltzmann equations); what are their relative merits and drawbacks?
(4) What is the physical meaning of the extra degrees of freedom introduced in such approaches? How should one define a more direct relation between the form of a specific coupling to a given thermostat and such mundane quantities as friction, diffusion coefficients, etc?
(5) Can one define a grand canonical molecular dynamics simulation?
(6) Investigation of quantum mechanical analogues of such approaches, for both equilibrium and non-equilibrium situations. Should one use path integral methods, generalize the Schrodinger equation by introducing random or nonlinear terms, making the Hamiltonian non-hermitian or rely on density matrix approaches?
(7) A rather academic question: in all these types of methods, including stochastic methods as well, practice shows that one has to destroy the Hamiltonian structure of the equations of motion. Is there any deep meaning to that or is it simply a practical solution to the problem at hand?
The list of interesting issues is hardly exhausted, and we are looking forward to your suggestions as well.
Sakir Ayik, Tennessee Technical University
Aurel Bulgac, Michigan State University
Tahir Cagin, Molecular Simulations, Inc.
Kyeonghae Cho, MIT
Francesco Di Tolla, Universita degli Studi di Trento
Ian Hamilton, University of Ottowa
William G. Hoover, University of California
Dimitri Kusnezov, Yale University
Shuichi Nose, Keio University
Jorgen Randrup, Lawrence Berkeley Lab
Eric Suraud, GANIL
Cai-Zhuang Wang, Iowa State University
Bulin Zhang, Iowa State University