SCOPUS 정보 검색 플랫폼

Journal of Molecular Modeling

Volumn 7, Issue 8, 2001, Pages 306-317

GROMACS 3.0: A package for molecular simulation and trajectory analysis

(3) Lindahl, Erik a Hess, Berk b van der Spoel, David c

a ROYAL INSTITUTE OF TECHNOLOGY (Sweden)

b UNIVERSITY OF GRONINGEN (Netherlands)

c UPPSALA UNIVERSITY (Sweden)

Author keywords

Algorithmic optimization; Assembly loops; Benchmark; Parallel molecular dynamics; Simulation

Indexed keywords

ACCURACY; ANALYTIC METHOD; AUTOMATION; COMPUTER GRAPHICS; COMPUTER INTERFACE; COMPUTER PROGRAM; COMPUTER SIMULATION; COMPUTER SYSTEM; COST; DOCUMENTATION; EQUIPMENT DESIGN; INTERNET; LICENCE; MATHEMATICAL COMPUTING; MOLECULAR PHYSICS; MULTIMEDIA; PERFORMANCE; PRIORITY JOURNAL; PROCESS OPTIMIZATION; REVIEW; STANDARD;

EID: 0035789518 PISSN: 16102940 EISSN: None Source Type: Journal
DOI: 10.1007/S008940100045 Document Type: Review

Times cited : (6207)

References (107)

1
- 0003831852
- Nijenborgh 4, 9747 AG Groningen, The Netherlands
- van Gunsteren WF, Berendsen HJC, Biomos BV (1987) Gromos-87 manual. Nijenborgh 4, 9747 AG Groningen, The Netherlands
- (1987) Gromos-87 Manual
- van Gunsteren, W.F.¹ Berendsen, H.J.C.² Biomos, B.V.³

2
- 0022774051
- Askew CR, Carpenter DB, Chalker JT, Hey AJG, Nicole DA (1986) Comput Phys Commun 42:21-26
- (1986) Comput. Phys. Commun. , vol.42 , pp. 21-26
- Askew, C.R.¹ Carpenter, D.B.² Chalker, J.T.³ Hey, A.J.G.⁴ Nicole, D.A.⁵

3
- 0024715940
- Raine ARC, Fincham D, Smith W (1989) Comput Phys Commun 55:13-30
- (1989) Comput. Phys. Commun. , vol.55 , pp. 13-30
- Raine, A.R.C.¹ Fincham, D.² Smith, W.³

4
- 0346002802
- de Groot RA, Nadrchal J (eds) World Scientific, Singapore
- Bekker H, Berendsen HJC, Dijkstra EJ, Achterop S, van Drunen R, van der Spoel D, Sijbers A, Keegstra H, Reitsma B, Renardus MKR (1993) In: de Groot RA, Nadrchal J (eds) Physics computing 92. World Scientific, Singapore, pp 252-256
- (1993) Physics Computing 92 , pp. 252-256
- Bekker, H.¹ Berendsen, H.J.C.² Dijkstra, E.J.³ Achterop, S.⁴ van Drunen, R.⁵ van der Spoel, D.⁶ Sijbers, A.⁷ Keegstra, H.⁸ Reitsma, B.⁹ Renardus, M.K.R.¹⁰

5
- 0029633168
- Berendsen HJC, van der Spoel D, van Drunen R (1995) Comput Phys Commun 91:43-56
- (1995) Comput. Phys. Commun. , vol.91 , pp. 43-56
- Berendsen, H.J.C.¹ van der Spoel, D.² van Drunen, R.³

6
- 33646599018
- van der Steen A. (ed) National Computing Facilities Foundation: P.O. Box 93120, 2509 AC Den Haag, The Netherlands
- van der Spoel D, Berendsen HJC (1994) In: van der Steen A. (ed) Aspects of computational science. National Computing Facilities Foundation: P.O. Box 93120, 2509 AC Den Haag, The Netherlands
- (1994) Aspects of Computational Science
- van der Spoel, D.¹ Berendsen, H.J.C.²

7
- 0031636309
- ICASSP Conference Proceedings Seattle
- Frigo M, Johnson SG (1998) In: ICASSP Conference Proceedings, Vol 3, Seattle, pp 1381-1384
- (1998) , vol.3 , pp. 1381-1384
- Frigo, M.¹ Johnson, S.G.²

8
- 0348209599
- ACM SIGPLAN NOTICES
- Frigo M (1999) ACM SIGPLAN NOTICES 34:169-180
- (1999) , vol.34 , pp. 169-180
- Frigo, M.¹

9
- 0003916606
- Version 3.0. Nijenborgh 4, 9747 AG Groningen, The Netherlands Internet
- van der Spoel D, van Buuren AR, Apol E, Meulenhoff PJ, Tieleman DP, Sijbers ALTM, Hess B, Feenstra KA, Lindahl E, van Drunen R, Berendsen HJC (2001) Gromacs User Manual version 3.0. Nijenborgh 4, 9747 AG Groningen, The Netherlands Internet: http://www.gromacs.org/
- (2001) Gromacs User Manual
- van der Spoel, D.¹ van Buuren, A.R.² Apol, E.³ Meulenhoff, P.J.⁴ Tieleman, D.P.⁵ Sijbers, A.L.T.M.⁶ Hess, B.⁷ Feenstra, K.A.⁸ Lindahl, E.⁹ van Drunen, R.¹⁰ Berendsen, H.J.C.¹¹

10
- 0346002802
- de Groot RA, Nadrchal J (eds) World Scientific, Singapore
- Bekker H, Berendsen HJC, Dijkstra EJ, Achterop S, van Drunen R, van der Spoel D, Sijbers A, Keegstra H, Reitsma B, Renardus MKR (1993) In: de Groot RA, Nadrchal J (eds) Physics computing 92. World Scientific, Singapore, pp 257-261
- (1993) Physics Computing 92 , pp. 257-261
- Bekker, H.¹ Berendsen, H.J.C.² Dijkstra, E.J.³ Achterop, S.⁴ van Drunen, R.⁵ van der Spoel, D.⁶ Sijbers, A.⁷ Keegstra, H.⁸ Reitsma, B.⁹ Renardus, M.K.R.¹⁰

11
- 0000954006
- Bekker H, Dijkstra EJ, Renardus MKR, Berendsen HJC (1995) Mol Simul 14:137-152
- (1995) Mol. Simul. , vol.14 , pp. 137-152
- Bekker, H.¹ Dijkstra, E.J.² Renardus, M.K.R.³ Berendsen, H.J.C.⁴

12
- 22944467757
- Verlet L (1967) Phys Rev 159:98-103
- (1967) Phys. Rev. , vol.159 , pp. 98-103
- Verlet, L.¹

13
- 0004161838
- Numerical recipes in C
- Cambridge University Press, Cambridge
- Press WH, Teukolsky SA, Vetterling WT, Flannery BP (1992) Numerical recipes in C. Cambridge University Press, Cambridge
- (1992)
- Press, W.H.¹ Teukolsky, S.A.² Vetterling, W.T.³ Flannery, B.P.⁴

14
- 0347263805
- AMD Advanced Micro Devices
- AMD (2000) 3DNow! technology manual. Advanced Micro Devices.
- (2000) 3DNow! Technology Manual

15
- 0004027116
- Intel Instruction set reference. Intel Corporation
- Intel (1999) Intel architecture software developer's manual, Vol. 2. Instruction set reference. Intel Corporation
- (1999) Intel Architecture Software Developer's Manual , vol.2

16
- 0029878720
- Humphrey W, Dalke A, Schulten K (1996) J Mol Graph 14:33-38
- (1996) J. Mol. Graph. , vol.14 , pp. 33-38
- Humphrey, W.¹ Dalke, A.² Schulten, K.³

17
- 79960364722
- Version 2.0 Center for scientific computing, Espoo, Finland
- Laaksonen L (2001) gOpenMol, Version 2.0. Center for scientific computing, Espoo, Finland http://www.csc.fi/~laaksone/gopenmol/gopenmol.html
- (2001) GOpenMol
- Laaksonen, L.¹

18
- 33646606334
- Grace Development Team Grace 5.1.3
- Grace Development Team (2001) Grace 5.1.3. http://plasma-gate.weizmann.ac.il/Grace
- (2001)

19
- 84943200457
- van Gunsteren WF, Berendsen HJC (1988) Mol Simul 1:173-185
- (1988) Mol. Simul. , vol.1 , pp. 173-185
- van Gunsteren, W.F.¹ Berendsen, H.J.C.²

20
- 0002770409
- Ciccotti G, Hoover WG (eds) North-Holland, Amsterdam
- Berendsen HJC, van Gunsteren WF (1986) In: Ciccotti G, Hoover WG (eds) Molecular-dynamics simulation of statistical-mechanical systems. North-Holland, Amsterdam, pp 43-65
- (1986) Molecular-dynamics Simulation of Statistical-mechanical Systems , pp. 43-65
- Berendsen, H.J.C.¹ van Gunsteren, W.F.²

21
- 33750587438
- Berendsen HJC, Postma JPM, DiNola A, Haak JR (1984) J Chem Phys 81:3684-3690
- (1984) J. Chem. Phys. , vol.81 , pp. 3684-3690
- Berendsen, H.J.C.¹ Postma, J.P.M.² DiNola, A.³ Haak, J.R.⁴

22
- 0019707626
- Parinello M, Rahman A (1981) J Appl Phys 52:7182-7190
- (1981) J. Appl. Phys. , vol.52 , pp. 7182-7190
- Parinello, M.¹ Rahman, A.²

23
- 84926811618
- Nosé S, Klein ML (1983) Mol Phys 50:1055-1076
- (1983) Mol. Phys. , vol.50 , pp. 1055-1076
- Nosé, S.¹ Klein, M.L.²

24
- 84943502952
- Nosé S (1984) Mol Phys 52:255-268
- (1984) Mol. Phys. , vol.52 , pp. 255-268
- Nosé, S.¹

25
- 0001538909
- Hoover WG (1985) Phys Rev A 31:1695-1697
- (1985) Phys. Rev. A. , vol.31 , pp. 1695-1697
- Hoover, W.G.¹

26
- 0003569545
- Computer simulation using particles
- McGraw-Hill, New York
- Hockney RW, Eastwood JW (1981) Computer simulation using particles. McGraw-Hill, New York
- (1981)
- Hockney, R.W.¹ Eastwood, J.W.²

27
- 33846823909
- Darden T, York D, Pedersen L (1993) J Chem Phys 98:10089-10092
- (1993) J. Chem. Phys. , vol.98 , pp. 10089-10092
- Darden, T.¹ York, D.² Pedersen, L.³

28
- 33645961739
- Essman U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) J Chem Phys 103:8577-8592
- (1995) J. Chem. Phys. , vol.103 , pp. 8577-8592
- Essman, U.¹ Perera, L.² Berkowitz, M.L.³ Darden, T.⁴ Lee, H.⁵ Pedersen, L.G.⁶

29
- 84977266737
- Ewald PP (1921) Ann Phys 64:253-287
- (1921) Ann. Phys. , vol.64 , pp. 253-287
- Ewald, P.P.¹

30
- 33646940952
- Ryckaert JP, Ciccotti G, Berendsen HJC (1977) J Comput Phys 23:327-341
- (1977) J. Comput. Phys. , vol.23 , pp. 327-341
- Ryckaert, J.P.¹ Ciccotti, G.² Berendsen, H.J.C.³

31
- 80052028893
- Barth E, Kuczera K, Leimkuhler B, Skeel D (1996) J Comput Chem 16:1192-1209
- (1996) J. Comput. Chem. , vol.16 , pp. 1192-1209
- Barth, E.¹ Kuczera, K.² Leimkuhler, B.³ Skeel, D.⁴

32
- 0000388705
- Hess B, Bekker H, Berendsen HJC, Fraaije JGEM (1997) J Comput Chem 18:1463-1472
- (1997) J. Comput. Chem. , vol.18 , pp. 1463-1472
- Hess, B.¹ Bekker, H.² Berendsen, H.J.C.³ Fraaije, J.G.E.M.⁴

33
- 0001585978
- Feenstra KA, Hess B, Berendsen HJC (1999) J Comput Chem 20:786-798
- (1999) J. Comput. Chem. , vol.20 , pp. 786-798
- Feenstra, K.A.¹ Hess, B.² Berendsen, H.J.C.³

34
- 84986440341
- Miyamoto S, Kollman PA (1992) J Comput Chem 13:952-962
- (1992) J. Comput. Chem. , vol.13 , pp. 952-962
- Miyamoto, S.¹ Kollman, P.A.²

35
- 33646471468
- Kirkwood JG (1935) J Chem Phys 3:300
- (1935) J. Chem. Phys. , vol.3 , pp. 300
- Kirkwood, J.G.¹

36
- 0000249851
- Beutler TC, Mark AE, van Schaik RC, Gerber PR, van Gunsteren WF (1994) Chem Phys Lett 222:529-539
- (1994) Chem. Phys. Lett. , vol.222 , pp. 529-539
- Beutler, T.C.¹ Mark, A.E.² van Schaik, R.C.³ Gerber, P.R.⁴ van Gunsteren, W.F.⁵

37
- 0003544049
- Biomolecular simulation: The GROMOS96 manual and user guide
- Hochschulverlag AG an der ETH Zürich, Zürich, Switzerland
- van Gunsteren WF, Billeter SR, Eising AA, Hünenberger PH, Krüger P, Mark AE, Scott WRP.; Tironi IG (1996) Biomolecular simulation: the GROMOS96 manual and user guide. Hochschulverlag AG an der ETH Zürich, Zürich, Switzerland
- (1996)
- van Gunsteren, W.F.¹ Billeter, S.R.² Eising, A.A.³ Hünenberger, P.H.⁴ Krüger, P.⁵ Mark, A.E.⁶ Scott, W.R.P.⁷ Tironi, I.G.⁸

38
- 0008819754
- Scott WRP, Hünenberger PH, Tironi IG, Mark AE, Billeter SR, Fennen J, Torda AE, Huber T, Kruger P, van Gunsteren WF (1999) J Phys Chem A 103:3596-3607
- (1999) J. Phys. Chem. A. , vol.103 , pp. 3596-3607
- Scott, W.R.P.¹ Hünenberger, P.H.² Tironi, I.G.³ Mark, A.E.⁴ Billeter, S.R.⁵ Fennen, J.⁶ Torda, A.E.⁷ Huber, T.⁸ Kruger, P.⁹ van Gunsteren, W.F.¹⁰

39
- 33645941402
- Jorgensen WL, Tirado-Rives J (1988) J Am Chem Soc 110:1657-1666
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 1657-1666
- Jorgensen, W.L.¹ Tirado-Rives, J.²

40
- 0030256107
- van der Spoel D, van Buuren AR, Tieleman DP, Berendsen HJC (1996) J Biomol NMR 8:229-238
- (1996) J. Biomol. NMR , vol.8 , pp. 229-238
- van der Spoel, D.¹ van Buuren, A.R.² Tieleman, D.P.³ Berendsen, H.J.C.⁴

41
- 0000112789
- Tieleman DP, Berendsen HJC (1996) J Chem Phys 105:4871-4880
- (1996) J. Chem. Phys. , vol.105 , pp. 4871-4880
- Tieleman, D.P.¹ Berendsen, H.J.C.²

42
- 0030999097
- Berger O, Edholm O, Jähnig F (1997) Biophys J 72:2002-2013
- (1997) Biophys. J. , vol.72 , pp. 2002-2013
- Berger, O.¹ Edholm, O.² Jähnig, F.³

43
- 0002775934
- Pullman B (ed) Reidel, Dordrecht
- Berendsen HJC, Postma JPM, van Gunsteren WF, Hermans J (1981) In: Pullman B (ed) Intermolecular forces. Reidel, Dordrecht, pp 331-342
- (1981) Intermolecular Forces , pp. 331-342
- Berendsen, H.J.C.¹ Postma, J.P.M.² van Gunsteren, W.F.³ Hermans, J.⁴

44
- 1242346370
- Berendsen HJC, Grigera JR, Straatsma TP (1987) J Phys Chem 91:6269-6271
- (1987) J. Phys. Chem. , vol.91 , pp. 6269-6271
- Berendsen, H.J.C.¹ Grigera, J.R.² Straatsma, T.P.³

45
- 0004016501
- Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) J Chem Phys 79:926-935
- (1983) J. Chem. Phys. , vol.79 , pp. 926-935
- Jorgensen, W.L.¹ Chandrasekhar, J.² Madura, J.D.³ Impey, R.W.⁴ Klein, M.L.⁵

46
- 0000020246
- Mahoney MW, Jorgensen WL (2000) J Chem Phys 112:8910-8922
- (2000) J. Chem. Phys. , vol.112 , pp. 8910-8922
- Mahoney, M.W.¹ Jorgensen, W.L.²

47
- 0343614206
- van der Spoel D, van Maaren PJ, Berendsen HJC (1998) J Chem Phys 108:10220-10230
- (1998) J. Chem. Phys. , vol.108 , pp. 10220-10230
- van der Spoel, D.¹ van Maaren, P.J.² Berendsen, H.J.C.³

48
- 0000749316
- de Leeuw NH, Parker SC (1998) Phys Rev B 58:13901-13908
- (1998) Phys. Rev. B. , vol.58 , pp. 13901-13908
- de Leeuw, N.H.¹ Parker, S.C.²

49
- 0035810439
- van Maaren PJ, van der Spoel D (2001) J Phys Chem B 105:2618-2626
- (2001) J. Phys. Chem. B. , vol.105 , pp. 2618-2626
- van Maaren, P.J.¹ van der Spoel, D.²

50
- 84988053694
- Weiner SJ, Kollman PA, Nguyen DT, Case DA (1986) J Comput Chem 7:230-252
- (1986) J. Comput. Chem. , vol.7 , pp. 230-252
- Weiner, S.J.¹ Kollman, P.A.² Nguyen, D.T.³ Case, D.A.⁴

51
- 0029011701
- Cornell WD, Cieplak P, Bayly CI, Gould IR, Merz Jr KM, Ferguson DM, Spellmeyer DC, Fox T, Caldwell JW, Kollman PA (1995) J Am Chem Soc 117:5179-5197
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 5179-5197
- Cornell, W.D.¹ Cieplak, P.² Bayly, C.I.³ Gould, I.R.⁴ Merz K.M., Jr.⁵ Ferguson, D.M.⁶ Spellmeyer, D.C.⁷ Fox, T.⁸ Caldwell, J.W.⁹ Kollman, P.A.¹⁰

52
- 12144268141
- Morse PM (1929) Phys Rev 34:57-64
- (1929) Phys. Rev. , vol.34 , pp. 57-64
- Morse, P.M.¹

53
- 49549141675
- Ryckaert J, Bellemans A (1975) Chem Phys Lett 30:123-125
- (1975) Chem. Phys. Lett. , vol.30 , pp. 123-125
- Ryckaert, J.¹ Bellemans, A.²

54
- 84947635485
- Watts RO (1974) Mol Phys 28:1069-1083
- (1974) Mol. Phys. , vol.28 , pp. 1069-1083
- Watts, R.O.¹

55
- 0002296048
- Neumann M, Steinhauser O (1980) Mol Phys 39:437-454
- (1980) Mol. Phys. , vol.39 , pp. 437-454
- Neumann, M.¹ Steinhauser, O.²

56
- 0042543436
- van Gunsteren WF, Weiner PK, Wilkinson AJ (eds) ESCOM, Leiden
- Berendsen HJC (1993) In: van Gunsteren WF, Weiner PK, Wilkinson AJ (eds) Computer simulation of biomolecular systems. ESCOM, Leiden, pp 161-181
- (1993) Computer Simulation of Biomolecular Systems , pp. 161-181
- Berendsen, H.J.C.¹

57
- 0003916606
- version 2.0. Nijenborgh 4, 9747 AG Groningen, The Netherlands. Internet
- van der Spoel D, van Buuren AR, Apol E, Meulenhoff PJ, Tieleman DP, Sijbers ALTM, Hess B, Feenstra KA, van Drunen R, Berendsen HJC (1999) Gromacs User Manual version 2.0. Nijenborgh 4, 9747 AG Groningen, The Netherlands. Internet: http://www.gromacs.org/
- (1999) Gromacs User Manual
- van der Spoel, D.¹ van Buuren, A.R.² Apol, E.³ Meulenhoff, P.J.⁴ Tieleman, D.P.⁵ Sijbers, A.L.T.M.⁶ Hess, B.⁷ Feenstra, K.A.⁸ van Drunen, R.⁹ Berendsen, H.J.C.¹⁰

58
- 0020771265
- Gõ N, Noguti T, Nishikawa T (1983) Proc Natl Acad Sci USA 80:3696-3700
- (1983) Proc. Natl. Acad. Sci. USA , vol.80 , pp. 3696-3700
- Gõ, N.¹ Noguti, T.² Nishikawa, T.³

59
- 0000991642
- Brooks B, Karplus M (1983) Proc Natl Acad Sci USA 80:6571-6575
- (1983) Proc. Natl. Acad. Sci. USA , vol.80 , pp. 6571-6575
- Brooks, B.¹ Karplus, M.²

60
- 84990678054
- Levitt M, Sander C, Stern PS (1983) Proc Natl Acad Sci USA 10:181-199
- (1983) Proc. Natl. Acad. Sci. USA , vol.10 , pp. 181-199
- Levitt, M.¹ Sander, C.² Stern, P.S.³

61
- 0000577041
- Garcia AE (1992) Phys Rev Lett 68:2696-2699
- (1992) Phys. Rev. Lett. , vol.68 , pp. 2696-2699
- Garcia, A.E.¹

62
- 0027441950
- Amadei A, Linssen ABM, Berendsen HJC (1993) Proteins: Struct Funct Gen 17:412-425
- (1993) Proteins: Struct. Funct. Gen. , vol.17 , pp. 412-425
- Amadei, A.¹ Linssen, A.B.M.² Berendsen, H.J.C.³

63
- 0029959124
- van der Spoel D, de Groot BL, Hayward S, Berendsen HJC, Vogel H J (1996) Protein Sci 5:2044-2053
- (1996) J. Protein Sci. , vol.5 , pp. 2044-2053
- van der Spoel, D.¹ de Groot, B.L.² Hayward, S.³ Berendsen, H.J.C.⁴ Vogel, H.⁵

64
- 0032080528
- de Groot BL, Hayward S, van Aalten DMF, Amadei A, Berendsen HJC (1998) Proteins: Struct Funct Gen 31:116-127
- (1998) Proteins: Struct. Funct. Gen. , vol.31 , pp. 116-127
- de Groot, B.L.¹ Hayward, S.² van Aalten, D.M.F.³ Amadei, A.⁴ Berendsen, H.J.C.⁵

65
- 0030931612
- de Groot BL, van Aalten DMF, Scheek RM, Amadei A, Vriend G, Berendsen HJC (1997) Proteins: Struct Funct Gen 29:240-251
- (1997) Proteins: Struct. Funct. Gen. , vol.29 , pp. 240-251
- de Groot, B.L.¹ van Aalten, D.M.F.² Scheek, R.M.³ Amadei, A.⁴ Vriend, G.⁵ Berendsen, H.J.C.⁶

66
- 0033525835
- de Groot BL, Vriend G, Berendsen HJC (1999) J Mol Biol 286:1241-1249
- (1999) J. Mol. Biol. , vol.286 , pp. 1241-1249
- de Groot, B.L.¹ Vriend, G.² Berendsen, H.J.C.³

67
- 0031058410
- McKnight CJ, Matsudaira PT, Kim PS (1997) Nature Struct Biol 4:180-184
- (1997) Nature Struct. Biol. , vol.4 , pp. 180-184
- McKnight, C.J.¹ Matsudaira, P.T.² Kim, P.S.³

68
- 0032561237
- Duan Y, Kollman PA (1998) Science 282:740-744
- (1998) Science , vol.282 , pp. 740-744
- Duan, Y.¹ Kollman, P.A.²

69
- 0023104358
- Weaver LH, Matthews BW (1987) J Mol Biol 193:189
- (1987) J. Mol. Biol. , vol.193 , pp. 189
- Weaver, L.H.¹ Matthews, B.W.²

70
- 0034271962
- Lindahl E, Edholm O (2000) J Chem Phys 113:3882-3893
- (2000) J. Chem. Phys. , vol.113 , pp. 3882-3893
- Lindahl, E.¹ Edholm, O.²

71
- 0033932839
- Lindahl E, Edholm O (2000) Biophys J 79:426-433
- (2000) Biophys. J. , vol.79 , pp. 426-433
- Lindahl, E.¹ Edholm, O.²

72
- 36549097979
- Toxvaerd S (1990) J Chem Phys 93:4290-4295
- (1990) J. Chem. Phys. , vol.93 , pp. 4290-4295
- Toxvaerd, S.¹

73
- 0010597614
- Pant PK, Han J, Smith GD, Boyd RH (1993) J Chem Phys 99:597-604
- (1993) J. Chem. Phys. , vol.99 , pp. 597-604
- Pant, P.K.¹ Han, J.² Smith, G.D.³ Boyd, R.H.⁴

74
- 0346633937
- Rives JT, Jorgensen WL (1996) J Comput Chem 17:1385-1386
- (1996) J. Comput. Chem. , vol.17 , pp. 1385-1386
- Rives, J.T.¹ Jorgensen, W.L.²

75
- 0001782767
- Brooks BR, Hodoscek MC (1992) Des Autom News 7:16-22
- (1992) Des. Autom News , vol.7 , pp. 16-22
- Brooks, B.R.¹ Hodoscek, M.C.²

76
- 0034206335
- Bonvin AMJJ, Mark AE, van Gunsteren WF (2000) Comput Phys Commun 128:550-557
- (2000) Comput. Phys. Commun. , vol.128 , pp. 550-557
- Bonvin, A.M.J.J.¹ Mark, A.E.² van Gunsteren, W.F.³

77
- 0003689963
- Gamess-UK is a package of ab initio programs written by with contributions from R.D. Amos, R.J. Buenker, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, A.P. Rendell, V.R. Saunders, and A. Stone. The package is derived from the original gamess code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC software catalog Program No. QG01 (GAMESS)
- Gamess-UK is a package of ab initio programs written by M.F. Guest, J.H. van Lenthe, J. Kendrick, K. Schoeffel, P. Sherwood, and R.J. Harrison, with contributions from R.D. Amos, R.J. Buenker, M. Dupuis, N.C. Handy, I.H. Hillier, P.J. Knowles, V. Bonacic-Koutecky, W. von Niessen, A.P. Rendell, V.R. Saunders, and A. Stone. The package is derived from the original gamess code due to M. Dupuis, D. Spangler and J. Wendoloski, NRCC software catalog, Vol. 1, Program No. QG01 (GAMESS), 1980.
- (1980) , vol.1
- Guest, M.F.¹ van Lenthe, J.H.² Kendrick, J.³ Schoeffel, K.⁴ Sherwood, P.⁵ Harrison, R.J.⁶

78
- 4544369164
- Tironi IG, Sperb R, Smith PE, van Gunsteren WF (1995) J Chem Phys 102:5451-5459
- (1995) J. Chem. Phys. , vol.102 , pp. 5451-5459
- Tironi, I.G.¹ Sperb, R.² Smith, P.E.³ van Gunsteren, W.F.⁴

79
- 0000652941
- Alper H, Levy RM (1993) J Chem Phys 99:9847-9852
- (1993) J. Chem. Phys. , vol.99 , pp. 9847-9852
- Alper, H.¹ Levy, R.M.²

80
- 0347263804
- Roberts JE, Woodman BL, Schnitker J (1996) Mol Phys 88:1089-1108
- (1996) Mol. Phys. , vol.88 , pp. 1089-1108
- Roberts, J.E.¹ Woodman, B.L.² Schnitker, J.³

81
- 0003451443
- Computer simulations of liquids
- Oxford Science Publications, Oxford
- Allen MP, Tildesley DJ (1987) Computer simulations of liquids. Oxford Science Publications, Oxford
- (1987)
- Allen, M.P.¹ Tildesley, D.J.²

82
- 0031880829
- Marrink SJ, Bergera O, Tieleman DP, Jähnig F (1998) Biophys J 74:931-943
- (1998) Biophys. J. , vol.74 , pp. 931-943
- Marrink, S.J.¹ Bergera, O.² Tieleman, D.P.³ Jähnig, F.⁴

83
- 0000437307
- Torda AE, Scheek RM, van Gunsteren WF (1989) Chem Phys Lett 157:289-294
- (1989) Chem. Phys. Lett. , vol.157 , pp. 289-294
- Torda, A.E.¹ Scheek, R.M.² van Gunsteren, W.F.³

84
- 0025367860
- Torda AE, Scheek RM, van Gunsteren WF (1990) J Mol Biol 214:223-235
- (1990) J. Mol. Biol. , vol.214 , pp. 223-235
- Torda, A.E.¹ Scheek, R.M.² van Gunsteren, W.F.³

85
- 0004026780
- Computational
- Hoch J, Poulsen FM, Redfield C (eds) Plenum, New York
- Scheek RM, Torda AE, Kemmink J, van Gunsteren WF (1991) Computational In: Hoch J, Poulsen FM, Redfield C (eds) Aspects of the Study of Biological Macromolecules by Nuclear Magnetic Resonance. Plenum, New York, pp 209-217
- (1991) Aspects of the Study of Biological Macromolecules By Nuclear Magnetic Resonance , pp. 209-217
- Scheek, R.M.¹ Torda, A.E.² Kemmink, J.³ van Gunsteren, W.F.⁴

86
- 0029334378
- Kemmink J, Scheek RM (1995) J Biomol NMR 6:33-40
- (1995) J. Biomol. NMR , vol.6 , pp. 33-40
- Kemmink, J.¹ Scheek, R.M.²

87
- 0034680144
- Neutze R, Wouts R, van der Spoel D, Weckert E, Hajdu J (2000) Nature 406:752-757
- (2000) Nature , vol.406 , pp. 752-757
- Neutze, R.¹ Wouts, R.² van der Spoel, D.³ Weckert, E.⁴ Hajdu, J.⁵

88
- 34548433670
- Dick BG, Overhauser AW (1958) Phys Rev 112:90-103
- (1958) Phys. Rev. , vol.112 , pp. 90-103
- Dick, B.G.¹ Overhauser, A.W.²

89
- 0000434851
- Jordan PC, van Maaren PJ, Mavri J, van der Spoel D, Berendsen HJC (1995) J Chem Phys 103:2272-2285
- (1995) J. Chem. Phys. , vol.103 , pp. 2272-2285
- Jordan, P.C.¹ van Maaren, P.J.² Mavri, J.³ van der Spoel, D.⁴ Berendsen, H.J.C.⁵

90
- 0029967692
- de Groot BL, Amadei A, van Aalten DMF, Berendsen HJC (1996) J Biomol Struct Dyn 13:741-751
- (1996) J. Biomol. Struct. Dyn. , vol.13 , pp. 741-751
- de Groot, B.L.¹ Amadei, A.² van Aalten, D.M.F.³ Berendsen, H.J.C.⁴

91
- 0029811307
- de Groot BL, Amadei A, Scheek RM, van Nuland NAJ, Berendsen HJC (1996) Proteins: Struct Funct Genet 26:314-322
- (1996) Proteins: Struct. Funct. Genet. , vol.26 , pp. 314-322
- de Groot, B.L.¹ Amadei, A.² Scheek, R.M.³ van Nuland, N.A.J.⁴ Berendsen, H.J.C.⁵

92
- 0025398721
- Vriend G (1990) J Mol Graph 8:52-56
- (1990) J. Mol. Graph , vol.8 , pp. 52-56
- Vriend, G.¹

93
- 4243979419
- Force field optimisation using coupling theory
- Master's thesis, University of Groningen
- Chung JW (1993) Force field optimisation using coupling theory. Master's thesis, University of Groningen
- (1993)
- Chung, J.W.¹

94
- 0001628105
- Njo SL, Gunsteren WF, Müller-Plathe F (1995) J Chem Phys 102:6199-6207
- (1995) J. Chem. Phys. , vol.102 , pp. 6199-6207
- Njo, S.L.¹ Gunsteren, W.F.² Müller-Plathe, F.³

95
- 36549094378
- Neumann M (1986) J Chem Phys 85:1567-1580
- (1986) J. Chem. Phys. , vol.85 , pp. 1567-1580
- Neumann, M.¹

96
- 0020997912
- Kabsch W, Sander C (1983) Biopolymers 22:2577-2637
- (1983) Biopolymers , vol.22 , pp. 2577-2637
- Kabsch, W.¹ Sander, C.²

97
- 84986483798
- Eisenhaber F, Lijnzaad P, Argos P, Sander C, Scharf M (1995) J Comput Chem 16:273-284
- (1995) J. Comput. Chem. , vol.16 , pp. 273-284
- Eisenhaber, F.¹ Lijnzaad, P.² Argos, P.³ Sander, C.⁴ Scharf, M.⁵

98
- 0032454094
- Wishart DS, Nip AM (1998) Biochem Cell Biol 76:153-163
- (1998) Biochem. Cell Biol. , vol.76 , pp. 153-163
- Wishart, D.S.¹ Nip, A.M.²

99
- 44949269218
- Williamson MP, Asakura T (1993) J Magn Reson Ser B 101:63-71
- (1993) J. Magn. Reson. Ser. B. , vol.101 , pp. 63-71
- Williamson, M.P.¹ Asakura, T.²

100
- 0000386579
- Marrink SJ, Berkowitz M, Berendsen HJC (1993) Langmuir 9:3122-3131
- (1993) Langmuir , vol.9 , pp. 3122-3131
- Marrink, S.J.¹ Berkowitz, M.² Berendsen, H.J.C.³

101
- 0028258175
- Egberts E, Marrink SJ, Berendsen HJC (1994) Eur Biophys J 22:423-436
- (1994) Eur. Biophys. J. , vol.22 , pp. 423-436
- Egberts, E.¹ Marrink, S.J.² Berendsen, H.J.C.³

102
- 5244223448
- van Buuren AR, Berendsen HJC (1994) Langmuir 10:1703-1713
- (1994) Langmuir , vol.10 , pp. 1703-1713
- van Buuren, A.R.¹ Berendsen, H.J.C.²

103
- 0012940301
- van Buuren AR, de Vlieg J, Berendsen HJC (1995) Langmuir 11:2957-2965
- (1995) Langmuir , vol.11 , pp. 2957-2965
- van Buuren, A.R.¹ de Vlieg, J.² Berendsen, H.J.C.³

104
- 0034229640
- Tieleman DP, van der Spoel D, Berendsen H JC (2000) J Phys Chem B 104:6380-6388
- (2000) J. Phys. Chem. B. , vol.104 , pp. 6380-6388
- Tieleman, D.P.¹ van der Spoel, D.² Berendsen, H.J.C.³

105
- 73649194755
- Ramachandran GN, Ramakrishnan C, Sasisekharan V (1963) J Mol Biol 7:95-99
- (1963) J. Mol. Biol. , vol.7 , pp. 95-99
- Ramachandran, G.N.¹ Ramakrishnan, C.² Sasisekharan, V.³

106
- 84986435778
- Torda AE, van Gunsteren WF (1994) J Comput Chem 15:1331-1340
- (1994) J. Comput. Chem. , vol.15 , pp. 1331-1340
- Torda, A.E.¹ van Gunsteren, W.F.²

107
- 0033556236
- Daura X, Gademann K, Jaun B, Seebach D, van Gunsteren WF, Mark AE (1999) Angew Chem Int Ed Engl 38:236-240
- (1999) Angew. Chem. Int. Ed. Engl. , vol.38 , pp. 236-240
- Daura, X.¹ Gademann, K.² Jaun, B.³ Seebach, D.⁴ van Gunsteren, W.F.⁵ Mark, A.E.⁶

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