-
1
-
-
36749110571
-
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
-
Swope, W. C., Andersen, H. C., Berens, P. H. and Wilson, K. R. (1982) "A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters", J. Chem. Phys., 76, 637.
-
(1982)
J. Chem. Phys.
, vol.76
, pp. 637
-
-
Swope, W.C.1
Andersen, H.C.2
Berens, P.H.3
Wilson, K.R.4
-
2
-
-
0003706460
-
-
Siam Publications, Phila.
-
Anderson, E., Bai, Z., Bischof, C., Demmel, J., Dongarra, J., Du Croz, J., Greenbaum, A., Hammarling, S., McKenney, A., Ostrouchov, S. and Sorensen, D. (1995) LAPACK User's Guide, Release 2.0, Siam Publications, Phila.
-
(1995)
LAPACK User's Guide, Release 2.0
-
-
Anderson, E.1
Bai, Z.2
Bischof, C.3
Demmel, J.4
Dongarra, J.5
Du Croz, J.6
Greenbaum, A.7
Hammarling, S.8
McKenney, A.9
Ostrouchov, S.10
Sorensen, D.11
-
3
-
-
0000394426
-
Some multistep methods for use in molecular dynamics calculations
-
Beeman, D. (1976) "Some multistep methods for use in molecular dynamics calculations", J. Comp. Phys., 20, 130.
-
(1976)
J. Comp. Phys.
, vol.20
, pp. 130
-
-
Beeman, D.1
-
4
-
-
33646940952
-
Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert, J. P., Ciccotti, G. and Berendsen, H. J. C. (1977) "Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes", J. Comp. Phys., 23, 327.
-
(1977)
J. Comp. Phys.
, vol.23
, pp. 327
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
5
-
-
48749148224
-
Rattle: A 'velocity' version of the shake algorithm for molecular dynamics calculations
-
Anderson, H. C. (1983) "Rattle: A 'velocity' version of the shake algorithm for molecular dynamics calculations", J. Comp. Phys., 52, 24.
-
(1983)
J. Comp. Phys.
, vol.52
, pp. 24
-
-
Anderson, H.C.1
-
6
-
-
80052028893
-
Algorithms for constrained molecular dynamics
-
Barth, E., Kuczera, K., Leimkuhler, B and Skeel, R. D. (1995) "Algorithms for constrained molecular dynamics", J. Comp. Chem., 16, 1192.
-
(1995)
J. Comp. Chem.
, vol.16
, pp. 1192
-
-
Barth, E.1
Kuczera, K.2
Leimkuhler, B.3
Skeel, R.D.4
-
7
-
-
0026135650
-
Multi-colour algorithms in molecular simulation: Vectorisation and parallelisation of internal forces and constraints
-
Muller-Plathe, F. and Brown, D. (1991) "Multi-colour algorithms in molecular simulation: Vectorisation and parallelisation of internal forces and constraints", Comput. Phys. Commun., 64, 7.
-
(1991)
Comput. Phys. Commun.
, vol.64
, pp. 7
-
-
Muller-Plathe, F.1
Brown, D.2
-
8
-
-
0001714604
-
A non-iterative matrix method for constraint molecular dynamics simulations
-
Yoneya, M., Berendsen, H. J. C. and Hirasawa, K. (1994) "A non-iterative matrix method for constraint molecular dynamics simulations", Mol. Sim., 13, 395.
-
(1994)
Mol. Sim.
, vol.13
, pp. 395
-
-
Yoneya, M.1
Berendsen, H.J.C.2
Hirasawa, K.3
-
9
-
-
0000350401
-
Constrained molecular dynamics simulations of liquid alkanes with a new algorithm
-
Edberg, R., Evans, D. J. and Morriss, G. P. (1986) "Constrained molecular dynamics simulations of liquid alkanes with a new algorithm", J. Chem. Phys., 84, 6933.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 6933
-
-
Edberg, R.1
Evans, D.J.2
Morriss, G.P.3
-
10
-
-
0000732199
-
Hamilton's equations for constrained dynamical systems
-
de Leeuw, S. W., Perram, J. W. and Petersen, H. G. (1990) "Hamilton's equations for constrained dynamical systems", J. Stat. Phys., 61, 1203.
-
(1990)
J. Stat. Phys.
, vol.61
, pp. 1203
-
-
De Leeuw, S.W.1
Perram, J.W.2
Petersen, H.G.3
-
11
-
-
0011994303
-
A new algorithm for constrained dynamics simulations of liquid benzene and naphthalene
-
Baranyai, A. and Evans, D. J. (1990) "A new algorithm for constrained dynamics simulations of liquid benzene and naphthalene", Mol. Phys., 70, 53.
-
(1990)
Mol. Phys.
, vol.70
, pp. 53
-
-
Baranyai, A.1
Evans, D.J.2
-
12
-
-
0000614162
-
Computer simulation study of the comparative rheology of branched and linear alkanes
-
Daivis, P. J., Evans, D. J. and Morriss, G. P. (1992) "Computer simulation study of the comparative rheology of branched and linear alkanes", J. Chem. Phys., 97, 616.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 616
-
-
Daivis, P.J.1
Evans, D.J.2
Morriss, G.P.3
-
13
-
-
0000237566
-
Direct application of SHAKE to the velocity Verlet Algorithm
-
Palmer, B. J. (1993) "Direct application of SHAKE to the velocity Verlet Algorithm", J. Comp. Phys., 104, 470.
-
(1993)
J. Comp. Phys.
, vol.104
, pp. 470
-
-
Palmer, B.J.1
-
16
-
-
33644682657
-
The properties of liquid nitrogen IV. A computer simulation
-
Cheung, P. S. Y. and Powles, J. G. (1975) "The properties of liquid nitrogen IV. A computer simulation", Mol. Phys., 30, 921.
-
(1975)
Mol. Phys.
, vol.30
, pp. 921
-
-
Cheung, P.S.Y.1
Powles, J.G.2
-
17
-
-
84925711387
-
Hoover NPT dynamics for systems varying in shape and size
-
Melchionna, S., Ciccotti, G. and Holian, B. (1993) "Hoover NPT dynamics for systems varying in shape and size", Mol. Phys., 78, 533.
-
(1993)
Mol. Phys.
, vol.78
, pp. 533
-
-
Melchionna, S.1
Ciccotti, G.2
Holian, B.3
-
18
-
-
1242346370
-
The missing term in effective pair potentials
-
Berendsen, H. J. C., Grigera, J. R. and Straatsma, T. P. (1987) "The missing term in effective pair potentials", J. Phys. Chem., 91, 6269.
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
19
-
-
0000360898
-
Physical properties of liquid water by molecular dynamics simulations
-
Heyes, D. M. (1994) "Physical properties of liquid water by molecular dynamics simulations", J. Chem. Soc. Faraday Trans., 90, 3039.
-
(1994)
J. Chem. Soc. Faraday Trans.
, vol.90
, pp. 3039
-
-
Heyes, D.M.1
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