184
S. Sakkiah et al.
Table 10.1 History of MD simulation
Year
Authors
Techniques
1929
P. M. Morse and J. E. Lennard-Jones
Model vibrational excitations: atomic
potentials
1937
London dispersion forces due to
polarization
1946
Molecular Mechanics: use of Newton’s
equations and force fields for the
characterization of molecular
conformations
1953
Metropolis Monte Carlo (MC) by
Metropolis, Rosenbluth, Rosenbluth,
Teller & Teller
Simulation of a dense liquid of 2D spheres
1955
Fermi, Pasta, and Ulam
Simulation of anharmonic 1D crystal [30]
1957
Alder and Wainwright
MD (MD) simulation of hard spheres [32]
1960
Gibson et al.
Simulation of damaged Cu crystal [76]
1964
Rahman
MD simulation of liquid Ar [33]
1969
Barker and Watts
Monte Carlo simulation of water
1971
Rahman and Stillinger
MD simulation of water
1972
I. R. McDonald
NPT simulation using Monte Carlo
1976
Woodcock, Angell, Soules
First simulations of SiO2 (silica) using a
BMH potential. Achieves tetrahedral
coordination
1980
H. C. Andersen
MD method for NPH, NVT, NPT
ensembles
1980
M. Parrinello and A. Rahman
Parrinello–Rahman method for study of
crystal structure transformation with
corrections from S. Yashonath
1986
R. Car and M. Parrinello
Ab initio (includes electronic degrees of
freedom)
1990s Stillinger-Weber, Vashista, Finney,
Ciccotti
Improvement of interaction potentials
1992
Transfer of the CECAM (Centre
Europeen de Calcul Atomique et
Moleculaire) to Lyon (Fr). Promotion and
tutorial of advanced computational
methods in material sciences
1998
Duan and Kollman
1 ms MD simulations of the folding of the
villin headpiece in explicit solvent
1999
Sugita and Okamoto
Replica exchange MD
2000s
Improvement and massive diffusion of
CPMD techniques among the community
need of massively parallel computing
(MPI, OpenMPI)
S. Sakkiah et al.
Table 10.1 History of MD simulation
Year
Authors
Techniques
1929
P. M. Morse and J. E. Lennard-Jones
Model vibrational excitations: atomic
potentials
1937
London dispersion forces due to
polarization
1946
Molecular Mechanics: use of Newton’s
equations and force fields for the
characterization of molecular
conformations
1953
Metropolis Monte Carlo (MC) by
Metropolis, Rosenbluth, Rosenbluth,
Teller & Teller
Simulation of a dense liquid of 2D spheres
1955
Fermi, Pasta, and Ulam
Simulation of anharmonic 1D crystal [30]
1957
Alder and Wainwright
MD (MD) simulation of hard spheres [32]
1960
Gibson et al.
Simulation of damaged Cu crystal [76]
1964
Rahman
MD simulation of liquid Ar [33]
1969
Barker and Watts
Monte Carlo simulation of water
1971
Rahman and Stillinger
MD simulation of water
1972
I. R. McDonald
NPT simulation using Monte Carlo
1976
Woodcock, Angell, Soules
First simulations of SiO2 (silica) using a
BMH potential. Achieves tetrahedral
coordination
1980
H. C. Andersen
MD method for NPH, NVT, NPT
ensembles
1980
M. Parrinello and A. Rahman
Parrinello–Rahman method for study of
crystal structure transformation with
corrections from S. Yashonath
1986
R. Car and M. Parrinello
Ab initio (includes electronic degrees of
freedom)
1990s Stillinger-Weber, Vashista, Finney,
Ciccotti
Improvement of interaction potentials
1992
Transfer of the CECAM (Centre
Europeen de Calcul Atomique et
Moleculaire) to Lyon (Fr). Promotion and
tutorial of advanced computational
methods in material sciences
1998
Duan and Kollman
1 ms MD simulations of the folding of the
villin headpiece in explicit solvent
1999
Sugita and Okamoto
Replica exchange MD
2000s
Improvement and massive diffusion of
CPMD techniques among the community
need of massively parallel computing
(MPI, OpenMPI)