On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

Journal of Chemical Physics

Volumn 145, Issue 19, 2016, Pages

  Reddy, Sandeep K ^a   Straight, Shelby C ^a   Bajaj, Pushp ^a   Huy Pham, C ^a   Riera, Marc ^a   Moberg, Daniel R ^a   Morales, Miguel A ^b   Knight, Chris ^c   Götz, Andreas W ^d   Paesani, Francesco ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^c ARGONNE NATIONAL LABORATORY   (United States)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC PRESSURE; CALCULATIONS; LIQUIDS; MOLECULAR DYNAMICS; NUMERICAL METHODS; QUANTUM ELECTRONICS; X RAY DIFFRACTION;

CLASSICAL MOLECULAR DYNAMICS; CLASSICAL THERMODYNAMICS; HIGH-LEVEL AB INITIO CALCULATIONS; INTERACTION ENERGIES; MANY-BODY POTENTIALS; NUCLEAR QUANTUM EFFECTS; QUANTITATIVE AGREEMENT; X-RAY DIFFRACTION DATA;

ATMOSPHERIC TEMPERATURE;

EID: 84996921006     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4967719     Document Type: Article

References (144)

1. G. A. Cisneros, K. T. Wikfeldt, L. Ojamäe, J. Lu, Y. Xu, H. Torabifard, A. P. Bartók, G. Csányi, V. Molinero, and F. Paesani, Chem. Rev. 116, 7501 (2016). 10.1021/acs.chemrev.5b00644
2. R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, Science 315, 1249 (2007). 10.1126/science.1136371
3. W. Cencek, K. Szalewicz, C. Leforestier, R. van Harrevelt, and A. van der Avoird, Phys. Chem. Chem. Phys. 10, 4716 (2008). 10.1039/b809435g
4. C. Vega and J. L. F. Abascal, Phys. Chem. Chem. Phys. 13, 19663 (2011). 10.1039/c1cp22168j
5. D. Marx and J. Hutter, Ab initio Molecular Dynamics: Basic Theory and Advanced Methods (Cambridge University Press, 2009).
6. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
7. H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 117, 8694 (2002). 10.1063/1.1514582
8. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992). 10.1103/RevModPhys.64.1045
9. M. J. Gillan, D. Alfè, and A. Michaelides, J. Chem. Phys. 144, 130901 (2016). 10.1063/1.4944633
10. B. Guillot, J. Mol. Liq. 101, 219 (2002). 10.1016/S0167-7322(02)00094-6
11. I. Shvab and R. J. Sadus, Fluid Phase Equilib. 407, 7 (2016). 10.1016/j.fluid.2015.07.040
12. J. L. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687
13. H. W. Horn, W. C. Swope, J. W. Pitera, J. D. Madura, T. J. Dick, G. L. Hura, and T. Head-Gordon, J. Chem. Phys. 120, 9665 (2004). 10.1063/1.1683075
14. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
15. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000). 10.1063/1.481505
16. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
17. C. Vega, J. L. F. Abascal, M. M. Conde, and J. L. Aragones, Faraday Discuss. 141, 251 (2009). 10.1039/B805531A
18. J. Reimers, R. Watts, and M. Klein, Chem. Phys. 64, 95 (1982). 10.1016/0301-0104(82)85006-4
19. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, in Intermolecular Forces: Proceedings of the Fourteenth Jerusalem Symposium on Quantum Chemistry and Biochemistry held in Jerusalem, Israel, April 13-16, 1981, edited by B. Pullman (Springer, Netherlands, Dordrecht, 1981), pp. 331-342.
20. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009). 10.1063/1.3167790
21. F. Paesani, W. Zhang, D. A. Case, T. E. Cheatham, and G. A. Voth, J. Chem. Phys. 125, 184507 (2006). 10.1063/1.2386157
22. R. Kumar and J. L. Skinner, J. Phys. Chem. B 112, 8311 (2008). 10.1021/jp8009468
23. C. J. Tainter, P. A. Pieniazek, Y.-S. Lin, and J. L. Skinner, J. Chem. Phys. 134, 184501 (2011). 10.1063/1.3587053
24. C. J. Tainter, L. Shi, and J. L. Skinner, J. Chem. Theory Comput. 11, 2268 (2015). 10.1021/acs.jctc.5b00117
25. P. T. Kiss and A. Baranyai, J. Chem. Phys. 138, 204507 (2013). 10.1063/1.4807600
26. G. Lamoureux, A. D. MacKerell, and B. Roux, J. Chem. Phys. 119, 5185 (2003). 10.1063/1.1598191
27. G. Lamoureux, E. Harder, I. V. Vorobyov, B. Roux, and A. D. MacKerell, Jr., Chem. Phys. Lett. 418, 245 (2006). 10.1016/j.cplett.2005.10.135
28. W. Yu, P. E. M. Lopes, B. Roux, and A. D. MacKerell, J. Chem. Phys. 138, 034508 (2013). 10.1063/1.4774577
29. H. Yu, T. Hansson, and W. F. van Gunsteren, J. Chem. Phys. 118, 221 (2003). 10.1063/1.1523915
30. H. Yu and W. F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004). 10.1063/1.1805516
31. G. S. Fanourgakis and S. S. Xantheas, J. Phys. Chem. A 110, 4100 (2006). 10.1021/jp056477k
32. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008). 10.1063/1.2837299
33. C. J. Burnham, D. J. Anick, P. K. Mankoo, and G. F. Reiter, J. Chem. Phys. 128, 154519 (2008). 10.1063/1.2895750
34. P. Ren and J. W. Ponder, J. Phys. Chem. B 107, 5933 (2003). 10.1021/jp027815+
35. J. W. Ponder, C. Wu, P. Ren, V. S. Pande, J. D. Chodera, M. J. Schnieders, I. Haque, D. L. Mobley, D. S. Lambrecht, J. Robert, A. DiStasio et al., J. Phys. Chem. B 114, 2549 (2010). 10.1021/jp910674d
36. L.-P. Wang, T. Head-Gordon, J. W. Ponder, P. Ren, J. D. Chodera, P. K. Eastman, T. J. Martinez, and V. S. Pande, J. Phys. Chem. B 117, 9956 (2013). 10.1021/jp403802c
37. M. L. Laury, L.-P. Wang, V. S. Pande, T. Head-Gordon, and J. W. Ponder, J. Phys. Chem. B 119, 9423 (2015). 10.1021/jp510896n
38. R. E. Duke, O. N. Starovoytov, J.-P. Piquemal, and G. A. Cisneros, J. Chem. Theory Comput. 10, 1361 (2014). 10.1021/ct500050p
39. T. Hasegawa and Y. Tanimura, J. Phys. Chem. B 115, 5545 (2011). 10.1021/jp111308f
40. D. Hankins, J. W. Moskowitz, and F. H. Stillinger, J. Chem. Phys. 53, 4544 (1970). 10.1063/1.1673986
41. G. R. Medders, V. Babin, and F. Paesani, J. Chem. Theory Comput. 9, 1103 (2013). 10.1021/ct300913g
42. R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, J. Chem. Phys. 128, 094313 (2008). 10.1063/1.2832746
43. R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, J. Chem. Phys. 128, 094314 (2008). 10.1063/1.2832858
44. U. Góra, W. Cencek, R. Podeszwa, A. van der Avoird, and K. Szalewicz, J. Chem. Phys. 140, 194101 (2014). 10.1063/1.4875097
45. K. Szalewicz, C. Leforestier, and A. van der Avoird, Chem. Phys. Lett. 482, 1 (2009). 10.1016/j.cplett.2009.09.029
46. Y. Wang, X. Huang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 134, 094509 (2011). 10.1063/1.3554905
47. X. Huang, B. J. Braams, and J. M. Bowman, J. Phys. Chem. A 110, 445 (2006). 10.1021/jp053583d
48. Y. Wang and J. M. Bowman, J. Chem. Phys. 134, 154510 (2011). 10.1063/1.3579995
49. Y. Wang, B. C. Shepler, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 131, 054511 (2009). 10.1063/1.3196178
50. Y. Wang and J. M. Bowman, Chem. Phys. Lett. 491, 1 (2010). 10.1016/j.cplett.2010.03.025
51. V. Babin, G. R. Medders, and F. Paesani, J. Phys. Chem. Lett. 3, 3765 (2012). 10.1021/jz3017733
52. V. Babin and F. Paesani, Chem. Phys. Lett. 580, 1 (2013). 10.1016/j.cplett.2013.06.041
53. V. Babin, C. Leforestier, and F. Paesani, J. Chem. Theory Comput. 9, 5395 (2013). 10.1021/ct400863t
54. V. Babin, G. R. Medders, and F. Paesani, J. Chem. Theory Comput. 10, 1599 (2014). 10.1021/ct500079y
55. G. R. Medders, V. Babin, and F. Paesani, J. Chem. Theory Comput. 10, 2906 (2014). 10.1021/ct5004115
56. G. R. Medders and F. Paesani, J. Chem. Theory Comput. 11, 1145 (2015). 10.1021/ct501131j
57. G. R. Medders, A. W. Götz, M. A. Morales, P. Bajaj, and F. Paesani, J. Chem. Phys. 143, 104102 (2015). 10.1063/1.4930194
58. G. R. Medders and F. Paesani, J. Chem. Phys. 142, 212411 (2015). 10.1063/1.4916629
59. G. R. Medders and F. Paesani, J. Am. Chem. Soc. 138, 3912 (2016). 10.1021/jacs.6b00893
60. S. C. Straight and F. Paesani, J. Phys. Chem. B 120, 8539 (2016). 10.1021/acs.jpcb.6b02366
61. H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997). 10.1063/1.473987
62. See http://paesanigroup.ucsd.edu/software/mbpol-openmm.html for instructions on using MB-pol with openMM toolkit.
63. P. Eastman, M. S. Friedrichs, J. D. Chodera, R. J. Radmer, C. M. Bruns, J. P. Ku, K. A. Beauchamp, T. J. Lane, L.-P. Wang, D. Shukla et al., J. Chem. Theory Comput. 9, 461 (2013). 10.1021/ct300857j
64. See http://paesanigroup.ucsd.edu/software/mbpol-ipi.html for instructions on using MB-pol with i-Pl wrapper.
65. M. Ceriotti, J. More, and D. E. Manolopoulos, Comput. Phys. Commun. 185, 1019 (2014). 10.1016/j.cpc.2013.10.027
66. M. Riera, A. W. Götz, and F. Paesani, Phys. Chem. Chem. Phys. 18, 30334 (2016). 10.1039/C6CP02553F
67. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, P. Celani, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut et al., molpro, version 2012.1, a package of ab initio programs, 2012.
68. B. Temelso, K. A. Archer, and G. C. Shields, J. Phys. Chem. A 115, 12034 (2011). 10.1021/jp2069489
69. D. M. Bates and G. S. Tschumper, J. Phys. Chem. A 113, 3555 (2009). 10.1021/jp8105919
70. U. Góra, R. Podeszwa, C. Wojciech, and K. Szalewicz, J. Chem. Phys. 135, 224102 (2011). 10.1063/1.3664730
71. J. G. Hill, K. A. Peterson, G. Knizia, and H.-J. Werner, J. Chem. Phys. 131, 194105 (2009). 10.1063/1.3265857
72. F. Neese and E. F. Valeev, J. Chem. Theory Comput. 7, 33 (2011). 10.1021/ct100396y
73. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
74. R. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
75. F.-M. Tao and Y.-K. Pan, J. Chem. Phys. 97, 4989 (1992). 10.1063/1.463852
76. A. Halkier, W. Klopper, T. Helgaker, P. Jørgensen, and P. R. Taylor, J. Chem. Phys. 111, 9157 (1999). 10.1063/1.479830
77. A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper, and J. Olsen, Chem. Phys. Lett. 302, 437 (1999). 10.1016/S0009-2614(99)00179-7
78. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). 10.1063/1.2817618
79. K. A. Peterson, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008). 10.1063/1.2831537
80. G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009). 10.1063/1.3054300
81. D. P. Tew, W. Klopper, C. Neiss, and C. Hättig, Phys. Chem. Chem. Phys. 9, 1921 (2007). 10.1039/B617230J
82. F. A. Bischoff, S. Wolfsegger, D. P. Tew, and W. Klopper, Mol. Phys. 107, 963 (2009). 10.1080/00268970802708942
83. S. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
84. W. Smith and T. Forester, J. Mol. Graphics 14, 136 (1996). 10.1016/S0263-7855(96)00043-4
85. S. Nosé, J. Chem. Phys. 81, 511 (1984). 10.1063/1.447334
86. G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992). 10.1063/1.463940
87. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
88. S. Melchionna, G. Ciccotti, and B. L. Holian, Mol. Phys. 78, 533 (1993). 10.1080/00268979300100371
89. B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011). 10.1103/PhysRevLett.107.185701
90. V. Buch, P. Sandler, and J. Sadlej, J. Phys. Chem. B 102, 8641 (1998). 10.1021/jp980866f
91. J. Bernal and R. Fowler, J. Chem. Phys. 1, 515 (1933). 10.1063/1.1749327
92. J. C. Howard, J. L. Gray, A. J. Hardwick, L. T. Nguyen, and G. S. Tschumper, J. Chem. Theory Comput. 10, 5426 (2014). 10.1021/ct500860v
93. J. C. Howard and G. S. Tschumper, J. Chem. Theory Comput. 11, 2126 (2015). 10.1021/acs.jctc.5b00225
94. K. Nauta and R. E. Miller, Science 287, 293 (2000). 10.1126/science.287.5451.293
95. C. J. Burnham, X. X. Xantheas, M. A. Miller, B. E. Applegate, and R. E. Miller, J. Chem. Phys. 117, 1109 (2002). 10.1063/1.1483259
96. B. M. Elliott, L. R. McCunn, and M. A. Johnson, Chem. Phys. Lett. 467, 32 (2008). 10.1016/j.cplett.2008.11.008
97. R. J. Saykally and D. J. Wales, Science 336, 814 (2012). 10.1126/science.1222007
98. C. Pérez, M. T. Muckle, D. P. Zaleski, N. A. Seifert, B. Temelso, G. C. Shields, Z. Kisiel, and B. H. Pate, Science 336, 897 (2012). 10.1126/science.1220574
99. Y. Wang, V. Babin, J. M. Bowman, and F. Paesani, J. Am. Chem. Soc. 134, 11116 (2012). 10.1021/ja304528m
100. R. J. Speedy, J. Phys. Chem. 91, 3354 (1987). 10.1021/j100296a049
101. W. Wagner and A. Pruß, J. Phys. Chem. Ref. Data 31, 387 (2002). 10.1063/1.1461829
102. M. Ceriotti, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales, and T. E. Markland, Chem. Rev. 116, 7529 (2016). 10.1021/acs.chemrev.5b00674
103. B. Guillot and Y. Guissani, J. Chem. Phys. 114, 6720 (2001). 10.1063/1.1356002
104. G. S. Kell, J. Chem. Eng. Data 20, 97 (1975). 10.1021/je60064a005
105. M. Shiga and W. Shinoda, J. Chem. Phys. 123, 134502 (2005). 10.1063/1.2035078
106. C. Vega, M. M. Conde, C. McBride, J. L. F. Abascal, E. G. Noya, R. Ramirez, and L. M. Sesé, J. Chem. Phys. 132, 046101 (2010). 10.1063/1.3298879
107. D. G. Archer, R. W. Carter, and R. W. Carter, J. Phys. Chem. B 104, 8563 (2000). 10.1021/jp0003914
108. C. A. Angell, W. J. Sichina, and M. Oguni, J. Phys. Chem. 86, 998 (1982). 10.1021/j100395a032
109. M. Levitt, M. Hirshberg, R. Sharon, K. E. Laidig, and V. Daggett, J. Phys. Chem. B 101, 5051 (1997). 10.1021/jp964020s
110. J. Rowlinson and B. Widom, Molecular Theory of Capillarity, International Series of Monographs on Chemistry (Clarendon Press, 1982), ISBN: 9780198556428.
111. N. B. Vargaftik, B. N. Volkov, and L. D. Voljak, J. Phys. Chem. Ref. Data 12, 817 (1983). 10.1063/1.555688
112. V. Vinš, M. Fransen, J. Hykl, and J. Hrubý, J. Phys. Chem. B 119, 5567 (2015). 10.1021/acs.jpcb.5b00545
113. P. Orea, J. Lpez-Lemus, and J. Alejandre, J. Chem. Phys. 123, 114702 (2005). 10.1063/1.2018640
114. J. Vrabec, G. K. Kedia, G. Fuchs, and H. Hasse, Mol. Phys. 104, 1509 (2006). 10.1080/00268970600556774
115. J. Alejandre and G. A. Chapela, J. Chem. Phys. 132, 014701 (2010). 10.1063/1.3279128
116. Y. Nagata, T. Ohto, M. Bonn, and T. D. Khne, J. Chem. Phys. 144, 204705 (2016). 10.1063/1.4951710
117. C. Vega and E. de Miguel, J. Chem. Phys. 126, 154707 (2007). 10.1063/1.2715577
118. D. P. Fernández, A. R. H. Goodwin, E. W. Lemmon, J. M. H. Levelt Sengers, and R. C. Williams, J. Phys. Chem. Ref. Data 26, 1125 (1997). 10.1063/1.555997
119. K. T. Gillen, D. C. Douglass, and M. J. R. Hoch, J. Chem. Phys. 57, 5117 (1972). 10.1063/1.1678198
120. M. Holz, S. R. Heil, and A. Sacco, Phys. Chem. Chem. Phys. 2, 4740 (2000). 10.1039/b005319h
121. A. J. Easteal, W. E. Price, and L. A. Woolf, J. Chem. Soc., Faraday Trans. 1 85, 1091 (1989). 10.1039/f19898501091
122. R. Mills, J. Phys. Chem. 77, 685 (1973). 10.1021/j100624a025
123. I.-C. Yeh and G. Hummer, J. Phys. Chem. B 108, 15873 (2004). 10.1021/jp0477147
124. B. Dünweg and K. Kremer, J. Chem. Phys. 99, 6983 (1993). 10.1063/1.465445
125. L. B. Skinner, C. J. Benmore, J. C. Neuefeind, and J. B. Parise, J. Chem. Phys. 141, 214507 (2014). 10.1063/1.4902412
126. L. B. Skinner, C. Huang, D. Schlesinger, L. G. M. Pettersson, A. Nilsson, and C. J. Benmore, J. Chem. Phys. 138, 074506 (2013). 10.1063/1.4790861
127. A. Ladd and L. Woodcock, Chem. Phys. Lett. 51, 155 (1977). 10.1016/0009-2614(77)85375-X
128. A. Ladd and L. Woodcock, Mol. Phys. 36, 611 (1978). 10.1080/00268977800101791
129. J. Cape and L. Woodcock, Chem. Phys. Lett. 59, 271 (1978). 10.1016/0009-2614(78)89094-0
130. O. A. Karim and A. D. J. Haymet, J. Chem. Phys. 89, 6889 (1988). 10.1063/1.455363
131. O. A. Karim, P. A. Kay, and A. D. J. Haymet, J. Chem. Phys. 92, 4634 (1990). 10.1063/1.457730
132. T. Bryk and A. D. J. Haymet, J. Chem. Phys. 117, 10258 (2002). 10.1063/1.1519538
133. T. Bryk and A. D. J. Haymet, Mol. Simul. 30, 131 (2004). 10.1080/0892702031000152172
134. J. Wang, S. Soo, J. Bai, J. R. Morris, and X. C. Zeng, J. Chem. Phys. 123, 036101 (2005). 10.1063/1.1950647
135. R. G. Fernández, J. L. F. Abascal, and C. Vega, J. Chem. Phys. 124, 144506 (2006). 10.1063/1.2183308
136. E. Whalley, J. Chem. Phys. 81, 4087 (1984). 10.1063/1.448153
137. K. Röttger, A. Endriss, J. Ihringer, S. Doyle, and W. F. Kuhs, Acta Crystallogr., Sect. B: Struct. Sci. 50, 644 (1994). 10.1107/S0108768194004933
138. A. D. Fortes, I. G. Wood, M. Alfredsson, L. Vočadlo, and K. S. Knight, J. Appl. Crystallogr. 38, 612 (2005). 10.1107/S0021889805014226
139. W. F. Kuhs, J. L. Finney, C. Vettier, and D. V. Bliss, J. Chem. Phys. 81, 3612 (1984). 10.1063/1.448109
140. J. D. Londono, W. F. Kuhs, and J. L. Finney, J. Chem. Phys. 98, 4878 (1993). 10.1063/1.464942
141. V. F. Petrenko and R. W. Whitworth, Physics of Ice (Oxford University Press, Oxford, 1999).
142. C. G. Salzmann, P. G. Radaelli, E. Mayer, and J. L. Finney, Phys. Rev. Lett. 103, 105701 (2009). 10.1103/PhysRevLett.103.105701
143. C. McBride, C. Vega, E. G. Noya, R. Ramírez, and L. M. Sesé, J. Chem. Phys. 131, 024506 (2009). 10.1063/1.3175694
144. F. Paesani, Acc. Chem. Res. 49, 1844 (2016). 10.1021/acs.accounts.6b00285