Next: The FCA algorithm
Up: nMOLDYN_for_HTML
Previous: nMOLDYN input files
  Contents
-
- 1
- Rog, T.; Murzin, K.; Hinsen, K.; Kneller, G.R. J. Comp. Chem. 2002, 24, 657-667.
- 2
- Kneller, G.R.; Keiner, V.; Kneller, M.; Schiller, M. Comp. Phys. Comm. 1995, 91, 191-214.
- 3
- Hinsen, K. J.Comp.Chem 2000, 21, 79-85.
- 4
- http://sourcesup.cru.fr/projects/mmtk/
- 5
- http://www.unidata.ucar.edu/software/netcdf/
- 6
- Rew, R.; Davis, G.; Emmerson, S.; Davies, H. NetcdfUser'sGuide for c, an interface for Data Access, version 3. http://www.unidata.ucar.edu/packages/netcdf/guidec, 1997.
- 7
- Lovesey, S.W. Theory of Neutron Scattering from Condensed Matter, Vol. 1; Clarendon Press, Oxford, 1984.
- 8
- Bee, M. Quasielastic Neutron Scattering: Principles and Applications in Solid State Chemistry, Biology, and Materials Science; Adam Hilger, Bristol, 1988.
- 9
- Kneller, G.R. Molecular Physics 1994, 83(1), 63-87.
- 10
- Kneller, G.R.; Geiger, A. Molecular Physics 1989, 68(2), 487-498.
- 11
- Kneller, G.R.; Geiger, A. Molecular Physics 1990, 70(3), 465-483.
- 12
- Boehm H.J.; Ahlrichs, R. Mol. Phys. 1985, 54(6), 1261-1274.
- 13
- Anderson, J.; Ullo, J.J.; Yip, S. J. Chem. Phys. 1987, 86(7), 4078-4089.
- 14
- Kneller, G.R; Doster, W.; Settles, M.; Cusack, S.; Smith, J.C. J. Chem. Phys., 1992, 97(12), 8864-8879.
- 15
- Dianoux, A.J.; Kneller, G.R.; Sauvageol, J.L.; Smith, J.C. J. Chem. Phys., 1993, 99(7), 5586-5596.
- 16
- van Rossum, G. The Python web site, http://www.python.org/.
- 17
- http://www.python.org/download/
- 18
- http://numpy.scipy.org/
- 19
- http://pyro.sourceforge.net/
- 20
- Hinsen, K. ScientificPython. http://dirac.cnrs-orleans.fr
- 21
- http://sourcesup.cru.fr/projects/scientific-py/
- 22
- OpenSource web site. http://www.opensource.org, 1997.
- 23
- http://www.cosc.canterbury.ac.nz/greg.ewing/python/Pyrex/
- 24
- http://wiki.python.org/moin/TkInter
- 25
- http://matplotlib.sourceforge.net/
- 26
- http://www.ambermd.org
- 27
- http://www.charmm.org/
- 28
- http://www.cse.scitech.ac.uk/ccg/software/DL_POLY
- 29
- http://www.accelrys.com/products/materials-studio
- 30
- http://www.accelrys.com/products/materials-studio/modules/discover.html
- 31
- http://www.accelrys.com/products/materials-studio/modules/forcite.html
- 32
- http://www.ks.uiuc.edu/Research/namd
- 33
- http://www.ks.uiuc.edu/Research/vmd
- 34
- http://cms.mpi.univie.ac.at/vasp
- 35
- http://cns-online.org/v1.21
- 36
- http://www.unidata.ucar.edu/software/netcdf/ncdump-man-1.html
- 37
- http://www.unidata.ucar.edu/software/netcdf/ncgen-man-1.html
- 38
- Kneller, G.R.; Calligari, P. Acta Crystallographica 2006, D62 302-311.
- 39
- http://sourcesup.cru.fr/projects/nmoldyn/
- 40
- http://dirac.cnrs-orleans.fr/plone/software/nmoldyn
- 41
- http://www.cecill.info/
- 42
- http://sourceforge.net/projects/pywin32/
- 43
- http://www.ucar.edu/
- 44
- http://my.unidata.ucar.edu/content/software/netcdf/software.html
- 45
- http://www.rcsb.org/pdb/
- 46
- http://docs.python.org/library/configparser.html
- 47
- http://dirac.cnrs-orleans.fr/Manuals/MMTK/MMTK_37.html
- 48
- http://www.compsoc.man.ac.uk/ lucky/Democritus/
- 49
- Rahman, A.; Singwi, K.S.; Sjölander, A. Phys. Rev. 1962, 126, 986-996.
- 50
- Boon, J.P.; Yip, S. Molecular Hydrodynamics; McGraw-Hill, New York, 1980.
- 51
- Kneller, G.R. Technical Report Jül 2215, Forschungszentrum Jülich (ISSN 0366-0885),
ZB Forschungszentrum Jülich, D-52425 Jülich, Germany.
- 52
- Abramowitz, M.; Stegun, I.A. Handbook of Mathematical Functions; Dover, New York, 1972.
- 53
- Brooks, B.R.; Janezic, D.; Karplus, M. J. Comp. Chem. 1995, 16(12), 1522-1542.
- 54
- Ryckaert, J.P.; Ciccotti, G.; Berendsen, H.J.C J. Comput. Phys. 1977, 23, 327-341.
- 55
- Kneller, G.R. Molecular Simulation 1991, 7, 113-119.
- 56
- Altmann, S.L. Rotations, Quaternions, and Double Groups; Clarendon Press, Oxford, 1986.
- 57
- Kneller, G.R.; Hinsen, K. J. Chem. Phys. 2001, 115, 11097-11105.
- 58
- Papoulis, A. Probability, random variables, and Stochastic Processe;3rd ed; McGraw-Hill, New York, 1991.
- 59
- Makhoul, J. J. Proc. IEEE 1975, 63 561-580.
- 60
- Burg, J. Maximum Entropy Spectral Analysis; PhD thesis, Stanford University, Stanford, CA, 1975.
- 61
- Makhoul, J. J. IEEE Transactions on Acoustics, Speech, and Signal Processing 1977, 25, 423-428.
- 62
- Lynden-Bell, R.M.; Stone, A.J. Molecular Simulation 1989, 3, 271-281.
- 63
- Edmonds, A.R. Angular momentum in Quantum Mechanics; Princeton University Press, Princeton,
New Jersey, 1957.
- 64
- Brink, D.M.; Satchler, G.R. Angular Momentum; Clarendon Press, Oxford, 1968.
- 65
- Rose, M.E. Elementary Theory of Angular Momentum; John Wiley, New York, 1957.
- 66
- Allen, M.P.; Tildesley, D.J. Computer Simulation of Liquids; Oxford University Press, Oxford, 1987
- 67
- van Hove, L. Phys. Rev. 1954, 95(1), 249-262.
- 68
- Schofield, P. Phys. Rev. Letters 1960, 4(5), 239-240.
- 69
- Fischer, H.E.; Barnes, A.C.; Salmon, P.S. Rep. Prog. Phys. 2006, 69(1), 233-299.
- 70
- Refield, A. IBM J. Res. & Dev. 1957, 1, 19-31.
- 71
- Lipari, G.; Szabo, A. J. Am. Chem. Soc. 1982, 104, 4546-4559.
- 72
- Lipari, G.; Szabo, A. J. Am. Chem. Soc. 1982, 104, 4559-4570.
- 73
- F. Zhang and R. Bruschweiler. J. Am. Chem. Soc. 2002, 124, 12654-12655.
- 74
- Brigham, E.O. The Fast Fourier Transfrom; Prentice Hall, Englewood Cliffs (NJ) USA, 1974.
- 75
- Papoulis, A. Signal Analysis, McGraw-Hill, Singapore, 1984.
- 76
- Harris, F.J. Proc. IEEE 1978, 66(1), 51-83.
- 77
- http://www.unidata.ucar.edu/software/netcdf/guide_12.html
- 78
- http://www.tcl.tk/software/tcltk/
pellegrini eric
2009-10-06