GROMACS: A message-passing parallel molecular dynamics implementation

Computer Physics Communications - Tập 91 Số 1-3 - Trang 43-56 - 1995
Herman J. C. Berendsen1, David van der Spoel2, Rudi van Drunen2
1Faculty of Science and Engineering
2Bioson Research Institute and Laboratory of Biophysical Chemistry, The University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands

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Tài liệu tham khảo

Allen, 1987

van Gunsteren, 1990, Angew. Chem., Int. Ed. Engl., 29, 992, 10.1002/anie.199009921

W.F. van Gunsteren and H.J.C. Berendsen, GROMOS (GROningen MOlecular Simulation package), BIOMOS B.V. Nijenborgh 4, 9747 AG Groningen, The Netherlands.

Bekker, 1993, 252

Bekker, 1993, 257

Bekker, 1993, Supercomputer, 54, 4

Berendsen, 1993, 161

Street, 1978, Mol. Phys., 35, 639, 10.1080/00268977800100471

Hockney, 1981

Verlet, 1968, Phys. Rev., 165, 201, 10.1103/PhysRev.165.201

Berendsen, 1984, J. Chem. Phys., 81, 3684, 10.1063/1.448118

Ryckaert, 1977, J. Comp. Phys., 25, 327, 10.1016/0021-9991(77)90098-5

Jorgenson, 1988, J. Am. Chem. Soc., 110, 1657, 10.1021/ja00214a001

Ryckaert, 1978, Faraday Disc. Chem. Soc., 66, 95, 10.1039/dc9786600095

1975, Chem. Phys. Lett., 30, 123, 10.1016/0009-2614(75)85513-8

DeBolt, 1993, J. Comput. Chem., 14, 312, 10.1002/jcc.540140307

Bekker, 1995, Mol. Simul., 14, 137, 10.1080/08927029508022012

Sunderam, 1994, Parallel Comput., 20, 531, 10.1016/0167-8191(94)90027-2

Hempel, 1994, Lect. Notes Comput. Sci., 797, 247, 10.1007/3-540-57981-8_126

Jordan, 1995, J. Chem. Phys., 103, 2272, 10.1063/1.469703