Abstract
In the month of October 1969, thanks to the efforts of the American scientist Carl Moser , the Centre Européen de Calcul Atomique et Moléculaire (CECAM) was established in Paris, with a clear mission: «CECAM’s purpose in the scientific world is to concentrate on problem areas on which only numerical solutions exist and for which larger and larger scale computing power becomes necessary for progress» .
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Notes
- 1.
M. Karplus, Carl Mathew Moser, Carl Moser Symposium, CECAM, Lyon 2005.
- 2.
H.J.C. Berendsen , The Development of Molecular Dynamics at CECAM, in J.P. Hansen , G. Ciccotti , H.J.C. Berendsen , In Memoriam. Aneesur Rahman . 1927–1987, CECAM, Orsay 1987, pp. 9–12.
- 3.
A. Rahman , F. Stillinger , Molecular Dynamics Study of Liquid Water, Journal of Chemical Physics 55, 3336, 1971.
- 4.
A.W. Lees , S.F. Edwards , The computer study of transport processes under extreme conditions, Journal of Physics C 5, 1921, 1972.
- 5.
B.J. Alder , Numerical experiment in statistical mechanics, Computer Physics Communication 3, Suppl. 86, 1972.
- 6.
In fact, here Alder was thinking that, thanks to a theorem of non-equilibrium statistical mechanics, the non-equilibrium properties might be obtained by computing equilibrium time correlation functions. Using this method, in his papers on transport, Alder could calculate non-equilibrium properties from dynamical equilibrium properties.
- 7.
B.J. Alder, Computer dynamics, Annual Review of Physical Chemistry 24, 325, 1973.
- 8.
E.M. Gosling , I.R. McDonald , K. Singer , On the calculation by molecular dynamics of the shear viscosity of a simple fluid, Molecular Physics 26, 1475, 1973.
- 9.
J.A. Barker , M.L. Klein , Monte Carlo calculations for solid and liquid argon, Physical Review B 7, 4707, 1973.
- 10.
One of the first papers to appear in print was J.P. Hansen , M.L. Klein , Computer “experiments” on solid rare gases: the dynamical structure factor S (Q, ω), Journal de Physique Lettres 35, 29, 1974. It contained only a limited test of the validity of self-consistent phonon theory vs molecular dynamics. Instead, by the summer of 1973, using the Univac computer at Orsay, Hansen and Klein had produced a full study in which molecular dynamics was used to test the semi-analytic theory; at the time a real comparison with experiment was not possible, because the force field used was too primitive. The paper had been submitted to Physical Review Letters, but difficulties with the referees delayed publication until 1976, when an extended version was completed during Klein’s sabbatical year, spent in Paris in 1975–76: J.P. Hansen , M.L. Klein , Dynamical structure factor S (Q, ω) of rare-gas solids, Physical Review B 13, 878, 1976.
- 11.
G. Jacucci , M.L. Klein , I.R. McDonald , A molecular dynamics study of the lattice vibrations of sodium chloride, Journal de Physique Lettres 36, 97, 1975.
- 12.
B.J. Alder , H.L. Strauss , J.J. Weis , J.P. Hansen , M.L. Klein , A molecular dynamics study of the intensity and band shape of depolarized light scattered from rare-gas crystals, Physica B+C 83, 249, 1976.
- 13.
M. Sprik et al., Tribute to Michael L. Klein : Scientist, Teacher, and Mentor, Journal of Physical Chemistry B 110, 3451, 2006.
- 14.
Personal recollection of G. Ciccotti .
- 15.
G. Ciccotti , G. Jacucci , Direct Computation of Dynamical Response by Molecular Dynamics: The Mobility of a Charged Lennard-Jones Particle, Physical Review Letters 35, 789, 1975.
- 16.
S. Orlandini, S. Meloni, G. Ciccotti , Hydrodynamics from dynamical non-equilibrium molecular dynamics, AIP Conference Proceedings 1332, 77, 2011; G. Ciccotti , M. Ferrario , Non-equilibrium by molecular dynamics: a dynamical approach, Molecular Simulation 42, 1385, 2016.
- 17.
M. Levitt , A. Warshel , Computer simulation of protein folding, Nature 253, 694, 1975.
- 18.
E. Paci , Foreword, unclassified document, circulated among the participants of the 2016 workshop, with contributions by M. Karplus, W. van Gunsteren , J.A. McCammon , S. Wodak , and G. Ciccotti , CECAM 2016.
- 19.
This, and the following quotes from Berendsen , in H.J.C. Berendsen , The Development of Molecular Dynamics at CECAM, in J. P. Hansen , G. Ciccotti , H.J.C. Berendsen , In Memoriam. Aneesur Rahman . 1927–1987, CECAM, Orsay 1987, pp. 9–12.
- 20.
H. Berendsen , Introduction, in CECAM workshop “Models for Protein Dynamics”, CECAM, Orsay, 1976.
- 21.
J.P. Ryckaert , G. Ciccotti , H.J.C, Berendsen , Numerical integration of the Cartesian equation of motion of a system with constraints: molecular dynamics of N-alkanes, Journal of Computational Physics 23, 327, 1977.
- 22.
M. Karplus, Carl Moser and CECAM, in the document mentioned in note 18 above.
- 23.
Actually, in 1976, the supercomputer present in CIRCE was not a CDC but an IBM 370/168.
- 24.
E. Paci , Foreword, note 12.
- 25.
W.F. van Gunsteren , The Roots of Biomolecular Simulation, in the document mentioned in note 18 above.
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Battimelli, G., Ciccotti, G., Greco, P. (2020). CECAM and the Development of Molecular Simulation. In: Computer Meets Theoretical Physics. The Frontiers Collection. Springer, Cham. https://doi.org/10.1007/978-3-030-39399-1_5
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