-
3
-
-
36749107785
-
Molecular-dynamics simulations at constant pressure and-or temperature
-
Anderson H. C. Molecular-dynamics simulations at constant pressure and-or temperature. J. Chem. Phys. 72:1980;2384.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 2384
-
-
Anderson, H.C.1
-
4
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen H. J. C., Postma J. P. M., van Gunsteren W. F., DiNola A., Haak J. R. Molecular dynamics with coupling to an external bath. J. Chem. Phys. 81:1984;3684.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
5
-
-
36749108497
-
Computer "experiment" for nonlinear thermodynamics of Coutte flow
-
Evans D. J. Computer "experiment" for nonlinear thermodynamics of Coutte flow. J. Chem. Phys. 78:1983;3297.
-
(1983)
J. Chem. Phys.
, vol.78
, pp. 3297
-
-
Evans, D.J.1
-
6
-
-
0000044998
-
Extensions of the molecular dynamics simulation method. II. Isothermal systems
-
Haile J. M., Gupta S. Extensions of the molecular dynamics simulation method. II. Isothermal systems. J. Chem. Phys. 79:1983;3067.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 3067
-
-
Haile, J.M.1
Gupta, S.2
-
7
-
-
0000617302
-
High-strain-rate plastic flow studied via nonequilibrium molecular dynamics
-
Hoover W. G., Ladd A. J. C., Moran B. High-strain-rate plastic flow studied via nonequilibrium molecular dynamics. Phys. Rev. Lett. 48:1982;1818.
-
(1982)
Phys. Rev. Lett.
, vol.48
, pp. 1818
-
-
Hoover, W.G.1
Ladd, A.J.C.2
Moran, B.3
-
8
-
-
84943502952
-
A molecular-dynamics method for simluations in the canonical ensemble
-
Nosé S. A molecular-dynamics method for simluations in the canonical ensemble. Mol. Phys. 52:1984;255.
-
(1984)
Mol. Phys.
, vol.52
, pp. 255
-
-
Nosé, S.1
-
9
-
-
34547809547
-
A unified formulation of the constant temperature molecular-dynamics methods
-
Nosé S. A unified formulation of the constant temperature molecular-dynamics methods. J. Chem. Phys. 81:1984;511.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 511
-
-
Nosé, S.1
-
10
-
-
0001538909
-
Canonical dynamics: Equilibrium phase-space distributions
-
Hoover W. G. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A. 31:1985;1695.
-
(1985)
Phys. Rev. a
, vol.31
, pp. 1695
-
-
Hoover, W.G.1
-
15
-
-
0041800491
-
Time reversible and phase-space conserving molecular dynamics at constant temperature
-
Winkler R. G., Kraus V., Reineker P. Time reversible and phase-space conserving molecular dynamics at constant temperature. J. Chem. Phys. 102:1995;9018.
-
(1995)
J. Chem. Phys.
, vol.102
, pp. 9018
-
-
Winkler, R.G.1
Kraus, V.2
Reineker, P.3
-
16
-
-
0000566698
-
Backward analysis of numerical integrators and symplectic methods
-
Hairer E. Backward analysis of numerical integrators and symplectic methods. Ann. Numer. Math. 1:1994;107.
-
(1994)
Ann. Numer. Math.
, vol.1
, pp. 107
-
-
Hairer, E.1
-
17
-
-
21344491735
-
On the Hamiltonian interpolation of near to the identity symplectic mappings with application to symplectic integration algorithms
-
Benettin G., Giorgilli A. On the Hamiltonian interpolation of near to the identity symplectic mappings with application to symplectic integration algorithms. J. Statist. Phys. 74:1994;1117.
-
(1994)
J. Statist. Phys.
, vol.74
, pp. 1117
-
-
Benettin, G.1
Giorgilli, A.2
-
19
-
-
0007036729
-
Hybrid Monte Carlo method for condensed matter systems
-
Mehlig B., Heermann D. W., Forest B. M. Hybrid Monte Carlo method for condensed matter systems. Phys. Rev. B. 45:1992;679.
-
(1992)
Phys. Rev. B
, vol.45
, pp. 679
-
-
Mehlig, B.1
Heermann, D.W.2
Forest, B.M.3
-
20
-
-
0010254434
-
Time transformations for the extended phase space
-
Zare K., Szebehely V. Time transformations for the extended phase space. Celestial Mech. 11:1975;469.
-
(1975)
Celestial Mech.
, vol.11
, pp. 469
-
-
Zare, K.1
Szebehely, V.2
-
21
-
-
0031270028
-
Variable time step integration with symplectic methods
-
Hairer E. Variable time step integration with symplectic methods. Appl. Numer. Math. 25:1997;219.
-
(1997)
Appl. Numer. Math.
, vol.25
, pp. 219
-
-
Hairer, E.1
-
23
-
-
0000413018
-
Time-reversible equilibrium and nonequilibrium isothermal-isobaric simulations with centered-difference Stoermer algorithms
-
Holian B. L., De Groot A. J., Hoover W. G., Hoover C. G. Time-reversible equilibrium and nonequilibrium isothermal-isobaric simulations with centered-difference Stoermer algorithms. Phys. Rev. A. 41:1990;4552.
-
(1990)
Phys. Rev. a
, vol.41
, pp. 4552
-
-
Holian, B.L.1
De Groot, A.J.2
Hoover, W.G.3
Hoover, C.G.4
-
25
-
-
0000300486
-
Simple reversible molecular dynamics algorithms for Nosé-Hoover chain dynamics
-
Jang S., Voth G. A. Simple reversible molecular dynamics algorithms for Nosé-Hoover chain dynamics. J. Chem. Phys. 107:1997;9514.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 9514
-
-
Jang, S.1
Voth, G.A.2
-
26
-
-
85189843572
-
Variable steps for reversible methods
-
Stoffer D. Variable steps for reversible methods. Computing. 55:1995;1.
-
(1995)
Computing
, vol.55
, pp. 1
-
-
Stoffer, D.1
-
28
-
-
21544479496
-
Isothermal molecular-dynamics ensembles
-
Ç ǎ T., Ray J. R. Isothermal molecular-dynamics ensembles. Phys. Rev. A. 37:1988;4510.
-
(1988)
Phys. Rev. a
, vol.37
, pp. 4510
-
-
Ç. Ǎ., T.1
Ray, J.R.2
-
29
-
-
0003036862
-
Constant temperature molecular dynamics methods
-
Nosé S. Constant temperature molecular dynamics methods. Prog. Theor. Phys. Supp. 103:1991;1.
-
(1991)
Prog. Theor. Phys. Supp.
, vol.103
, pp. 1
-
-
Nosé, S.1
-
30
-
-
0001433845
-
Symplectic partitioned Runge-Kutta methods
-
Geng Sun. Symplectic partitioned Runge-Kutta methods. J. Comput. Math. 11:1993;365.
-
(1993)
J. Comput. Math.
, vol.11
, pp. 365
-
-
Geng Sun1
-
31
-
-
0024795316
-
The effects of truncating long-range forces on protein dynamics
-
Loncharich R. J., Brooks B. R. The effects of truncating long-range forces on protein dynamics. Proteins. 6:1989;32.
-
(1989)
Proteins
, vol.6
, pp. 32
-
-
Loncharich, R.J.1
Brooks, B.R.2
-
33
-
-
36449000062
-
Nosé-Hoover chains: The canonical ensemble via continuous dynamics
-
Martyna G. J., Klein M. L., Tuckerman M. Nosé-Hoover chains: The canonical ensemble via continuous dynamics. J. Chem. Phys. 97:1992;2635.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2635
-
-
Martyna, G.J.1
Klein, M.L.2
Tuckerman, M.3
-
34
-
-
84956215474
-
Molecular dynamics at constant temperature
-
Toxvaerd S., Olson O. H. Molecular dynamics at constant temperature. Physica Scripta T. T33:1990;98.
-
(1990)
Physica Scripta T
, vol.33
, pp. 98
-
-
Toxvaerd, S.1
Olson, O.H.2
-
35
-
-
33646940952
-
Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert J. P., Ciccotti G., Berendsen H. J. C. Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes. J. Comput. Phys. 23:1977;327.
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
36
-
-
0000408065
-
Symplectic numerical integrators in constrained Hamiltonian systems
-
Leimkuhler B., Skeel R. Symplectic numerical integrators in constrained Hamiltonian systems. J. Comput. Phys. 112:1994;117.
-
(1994)
J. Comput. Phys.
, vol.112
, pp. 117
-
-
Leimkuhler, B.1
Skeel, R.2
-
37
-
-
0000545837
-
Symplectic partitioned Runge-Kutta methods for constrained Hamiltonian systems
-
Jay L. O. Symplectic partitioned Runge-Kutta methods for constrained Hamiltonian systems. SIAM J. Numer. Anal. 33:1996;368.
-
(1996)
SIAM J. Numer. Anal.
, vol.33
, pp. 368
-
-
Jay, L.O.1
-
38
-
-
0042802664
-
Molecular dynamics of rigid molecules
-
Bulgac A., Adamuti-Trache M. Molecular dynamics of rigid molecules. J. Chem. Phys. 105:1996;1131.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1131
-
-
Bulgac, A.1
Adamuti-Trache, M.2
-
39
-
-
0001068141
-
A symplectic splitting method for rigid-body molecular dynamics
-
Dullweber A., Leimkuhler B., McLachlan R. A symplectic splitting method for rigid-body molecular dynamics. J. Chem. Phys. 107:1997;5840.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 5840
-
-
Dullweber, A.1
Leimkuhler, B.2
McLachlan, R.3
-
40
-
-
0001312358
-
Explicit Lie-Poisson integration and the Euler equations
-
McLachlan R. I. Explicit Lie-Poisson integration and the Euler equations. Phys. Rev. Lett. 71:1993;3043.
-
(1993)
Phys. Rev. Lett.
, vol.71
, pp. 3043
-
-
McLachlan, R.I.1
-
41
-
-
0000761544
-
Momentum conserving symplectic integrators
-
Reich S. Momentum conserving symplectic integrators. Physica D. 76:1994;375.
-
(1994)
Physica D
, vol.76
, pp. 375
-
-
Reich, S.1
-
42
-
-
0031212657
-
A symplectic method for rigid-body molecular simulation
-
Kol A., Laird B. B., Leimkuhler B. J. A symplectic method for rigid-body molecular simulation. J. Chem. Phys. 107:1997;2580.
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 2580
-
-
Kol, A.1
Laird, B.B.2
Leimkuhler, B.J.3
-
43
-
-
0000438567
-
Equivariant constrained symplectic integration
-
McLachlan R. I., Scovel C. Equivariant constrained symplectic integration. J. Nonlinear Sci. 5:1995;233.
-
(1995)
J. Nonlinear Sci.
, vol.5
, pp. 233
-
-
McLachlan, R.I.1
Scovel, C.2
|