First-principles many-body force fields from the gas phase to liquid: A "universal" approach

Journal of Physical Chemistry B

Volumn 118, Issue 28, 2014, Pages 8042-8053

  McDaniel, Jesse G ^a   Schmidt, J R ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PHYSICS;

AB INITIO FORCE FIELDS; CHEMICAL SYSTEMS; CONDENSED-PHASE SIMULATIONS; DISPERSION INTERACTION; FORCE FIELD PARAMETERS; PARAMETRIZATIONS; SYMMETRY ADAPTED PERTURBATION THEORY; TEMPERATURE AND PRESSURES;

PHYSICAL CHEMISTRY;

EID: 84902510547     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp501128w     Document Type: Article

References (60)

1. Wang, Z.-X.; Zhang, W.; Wu, C.; Lei, H.; Cieplak, P.; Duan, Y. Strike a Balance: Optimization of Backbone Torsion Parameters of Amber Polarizable Force Field for Simulations of Proteins and Peptides J. Comput. Chem. 2006, 27, 781-790
2. MacKerell, A. D.; Bashford, D.; Bellott; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiórkiewicz-Kuczera, J.; Yin, D.; Karplus, M. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins J. Phys. Chem. B 1998, 102, 3586-3616
3. Scott, W. R. P.; Hünenberger, P. H.; Tironi, I. G.; Mark, A. E.; Billeter, S. R.; Fennen, J.; Torda, A. E.; Huber, T.; Krüger, P.; van Gunsteren, W. F. The Gromos Biomolecular Simulation Program Package J. Phys. Chem. A 1999, 103, 3596-3607
4. Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids J. Am. Chem. Soc. 1996, 118, 11225-11236
5. Chen, B.; Siepmann, J. I. Transferable Potentials for Phase Equilibria. 3. Explicit-Hydrogen Description of Normal Alkanes J. Phys. Chem. B 1999, 103, 5370-5379
6. Axilrod, B. M. Tripledipole Interaction. I. Theory J. Chem. Phys. 1951, 19, 719-724
7. Bukowski, R.; Szalewicz, K. Complete Ab Initio Three-Body Nonadditive Potential in Monte Carlo Simulations of Vapor-Liquid Equilibria and Pure Phases of Argon J. Chem. Phys. 2001, 114, 9518-9531
8. Cencek, W.; Jeziorska, M.; Akin-Ojo, O.; Szalewicz, K. Three-Body Contribution to the Helium Interaction Potential J. Phys. Chem. A 2007, 111, 11311-11319
9. Etters, R. D.; Danilowicz, R. Three Body Interactions in Small Rare Gas Clusters J. Chem. Phys. 1979, 71, 4767-4768
10. Lotrich, V. F.; Szalewicz, K. Symmetry-Adapted Perturbation Theory of Three-Body Nonadditivity in Ar Trimer J. Chem. Phys. 1997, 106, 9688-9702
11. Lotrich, V. F.; Szalewicz, K. Perturbation Theory of Three-Body Exchange Nonadditivity and Application to Helium Trimer J. Chem. Phys. 2000, 112, 112-121
12. Marcelli, G.; Sadus, R. J. A Link between the Two-Body and Three-Body Interaction Energies of Fluids from Molecular Simulation J. Chem. Phys. 2000, 112, 6382-6385
13. Meath, W. J.; Koulis, M. On the Construction and Use of Reliable Two- and Many-Body Interatomic and Intermolecular Potentials J. Mol. Struct. (THEOCHEM) 1991, 226, 1-37
14. Otero-de-la-Roza, A.; Johnson, E. R. Many-Body Dispersion Interactions from the Exchange-Hole Dipole Moment Model J. Chem. Phys. 2013, 138, 054103
15. Reilly, A. M.; Tkatchenko, A. Seamless and Accurate Modeling of Organic Molecular Materials J. Phys. Chem. Lett. 2013, 4, 1028-1033
16. Tkatchenko, A.; DiStasio, R. A., Jr.; Car, R.; Scheffler, M. Accurate and Efficient Method for Many-Body van der Waals Interactions Phys. Rev. Lett. 2012, 108, 236402
17. Tkatchenko, A.; Alfè, D.; Kim, K. S. First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects J. Chem. Theory Comput. 2012, 8, 4317-4322
18. Wen, S.; Beran, G. J. O. Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization J. Chem. Theory Comput. 2011, 7, 3733-3742
19. Wen, S.; Nanda, K.; Huang, Y.; Beran, G. J. O. Practical Quantum Mechanics-Based Fragment Methods for Predicting Molecular Crystal Properties Phys. Chem. Chem. Phys. 2012, 14, 7578-7590
20. 2 Force Field J. Chem. Phys. 2012, 136, 34503-34509
21. Anatole von Lilienfeld, O.; Tkatchenko, A. Two- and Three-Body Interatomic Dispersion Energy Contributions to Binding in Molecules and Solids J. Chem. Phys. 2010, 132, 234109
22. McDaniel, J. G.; Schmidt, J. R. Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory J. Phys. Chem. A 2013, 117, 2053-2066
23. Axilrod, B. M.; Teller, E. Interaction of the van der Waals Type between Three Atoms J. Chem. Phys. 1943, 11, 299-300
24. Muto, Y. J. Phys.-Math. Soc. Jpn. 1943, 17, 629
25. Lotrich, V. F.; Szalewicz, K. Symmetry-Adapted Perturbation Theory of Three-Body Nonadditivity of Intermolecular Interaction Energy J. Chem. Phys. 1997, 106, 9668-9687
26. Podeszwa, R.; Szalewicz, K. Three-Body Symmetry-Adapted Perturbation Theory Based on Kohn-Sham Description of the Monomers J. Chem. Phys. 2007, 126, 194101
27. Stone, A. J. The Theory of Intermolecular Forces; Clarendon Press: Oxford, 1996.
28. Bell, R. J. Multipolar Expansion for the Non-Additive Third-Order Interaction Energy of Three Atoms J. Phys. B: At., Mol. Opt. Phys. 1970, 3, 751-762
29. Misquitta, A. J.; Stone, A. J. Dispersion Energies for Small Organic Molecules: First Row Atoms Mol. Phys. 2008, 106, 1631-1643
30. Dunning, T. H. Gaussian-Basis Sets for Use in Correlated Molecular Calculations 0.1. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
31. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
32. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple (Vol 77, Pg 3865, 1996) Phys. Rev. Lett. 1997, 78, 1396-1396
33. Tainter, C. J.; Pieniazek, P. A.; Lin, Y.-S.; Skinner, J. L. Robust Three-Body Water Simulation Model J. Chem. Phys. 2011, 134, 184501
34. Douslin, D. R.; Harrison, R. H.; Moore, R. T.; MuCullough, J. P. P-V-T Relations for Methane J. Chem. Eng. Data 1964, 9, 358-363
35. Pope, G. A.; Chappelear, P. S.; Kobayashi, R. Virial Coefficients of Argon, Methane, and Ethane at Low Reduced Temperatures J. Chem. Phys. 1973, 59, 423-434
36. Our Monte Carlo code is available for download from our website http://schmidt.chem.wisc.edu.
37. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A Smooth Particle Mesh Ewald Method J. Chem. Phys. 1995, 103, 8577-8593
38. Duane, S.; Kennedy, A. D.; Pendleton, B. J.; Roweth, D. Hybrid Monte-Carlo Phys. Lett. B 1987, 195, 216-222
39. Matubayasi, N.; Nakahara, M. Reversible Molecular Dynamics for Rigid Bodies and Hybrid Monte Carlo J. Chem. Phys. 1999, 110, 3291-3301
40. 2 J. Phys.: Condens. Matter 1993, 5, 1019-1030
41. 2 J. Phys. Chem. B 2011, 115, 10054-10063
42. Allen, M. P.; Tildesley, D. J. Computer Simulations of Liquids; Oxford University Press: New York, 1987.
43. Alvarez, L. J.; Alavi, A.; Siepmann, J. I. A Vectorisable Algorithm for Calculating Three-Body Interactions Comput. Phys. Commun. 1991, 62, 179-186
44. Van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. Gromacs: Fast, Flexible, and Free J. Comput. Chem. 2005, 26, 1701-1718
45. Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. Gromacs 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation J. Chem. Theory Comput. 2008, 4, 435-447
46. Lemmon, E. W.; McLinden, M. O.; Friend, D. G. Thermophysical Properties of Fluid Systems. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P. J.; Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg MD (retrieved July 2013).
47. Feynman, R. P.; Hibbs, A. R. Quantum Mechanics and Path Integrals; McGraw-Hill: New York, 1965.
48. Feynman, R. P. Statistical Mechanics: A Set of Lectures; Westview Press: Boulder, CO, 1998.
49. Majer, V.; Svoboda, V. Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation; Blackwell Scientific Publications: Oxford, 1985.
50. Habenschuss, A.; Johnson, E.; Narten, A. H. X-ray Diffraction Study and Models of Liquid Methane at 92 K J. Chem. Phys. 1981, 74, 5234-5241
51. Harris, K. R. The Density Dependence of the Self-Diffusion Coefficient of Methane at -50°, 25°, and 50°C Physica A 1978, 94, 448-464
52. Harris, K. R.; Trappeniers, N. J. The Density Dependence of the Self-Diffusion Coefficient of Liquid Methane Physica A 1980, 104, 262-280
53. Riddick, J. A.; Bunger, W. B.; Sakano, T. K. Techniques of Chemistry, Vol. II: Organic Solvents: Physical Properties and Methods of Purification, 4 th ed.; Wiley: New York, 1986.
54. Sandler, S. I.; Lombardo, M. G.; Wong, D. S. H.; Habenschuss, A.; Narten, A. H. X-ray Diffraction Study and Models of Liquid Ethane at 105 and 181 K J. Chem. Phys. 1982, 77, 2144-2152
55. Greiner-Schmid, A.; Wappmann, S.; Has, M.; Ludemann, H.-D. Self-Diffusion in the Compressed Fluid Lower Alkanes: Methane, Ethane, and Propane J. Chem. Phys. 1991, 94, 5643-5649
56. Cibulka, I.; Hnědkovský, L.; Takagi, T. P-P-T Data of Liquids: Summarization and Evaluation. 3. Ethers, Ketones, Aldehydes, Carboxylic Acids, and Esters J. Chem. Eng. Data 1997, 42, 2-26
57. Ahn, C. B.; Lee, S. Y.; Nalcioglu, O.; Cho, Z. H. An Improved Nuclear Magnetic Resonance Diffusion Coefficient Imaging Method Using an Optimized Pulse Sequence Med. Phys. 1986, 13, 789-793
58. Yamaguchi, T.; Hidaka, K.; Soper, A. K. The Structure of Liquid Methanol Revisited: A Neutron Diffraction Experiment at -80 C and +25 C Mol. Phys. 1999, 96, 1159-1168
59. McDaniel, J. G.; Schmidt, J. R. Robust, Transferable, and Physically-Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks J. Phys. Chem. C 2012, 116, 14031-14039
60. Litzkow, M.; Livney, M.; Mutka, M. Condor - A Hunter of Idle Workstations; IEEE: New York, 1988.