Comparison of the AMBER, CHARMM, COMPASS, GROMOS, OPLS, TraPPE and UFF force fields for prediction of vapor-liquid coexistence curves and liquid densities

Fluid Phase Equilibria

Volumn 248, Issue 1, 2006, Pages 50-55

  Martin, Marcus G ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Force field comparison; Gibbs ensemble; Monte Carlo

Indexed keywords

COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); MATHEMATICAL MODELS; MONTE CARLO METHODS;

COEXISTENCE CURVES; FORCE FIELDS; VAPOR-LIQUID COEXISTENCE;

PHASE EQUILIBRIA;

COMPUTER SIMULATION; DENSITY (SPECIFIC GRAVITY); MATHEMATICAL MODELS; MONTE CARLO METHODS; PHASE EQUILIBRIA;

EID: 33748450920     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2006.07.014     Document Type: Article

References (39)

1. Martin M.G., and Siepmann J.I. J. Phys. Chem. B 102 (1998) 2569-2577
2. Nath S.K., Escobedo F.A., and de Pablo J.J. J. Chem. Phys. 108 (1998) 9905-9911
3. Ungerer P., Beauvais C., Delhommelle J., Boutin A., Rousseau B., and Fuchs A.H. J. Chem. Phys. 112 (2000) 5499-5510
4. Elliott Jr. J.R. Fluid Phase Equilib. 194-197 (2002) 161-168
5. Rigby D., Sun H., and Eichinger B.E. Polym. Int. 44 (1997) 311-330
6. Jorgensen W.L., Maxwell D.S., and Tirado-Rives J. J. Am. Chem. Soc. 118 (1996) 11225-11236
7. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz Jr. K.M., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., and Kollman P.A. J. Am. Chem. Soc. 117 (1995) 5179-5197
8. MacKerell Jr. A.D., Bashford D., Bellott M., Dunbrack Jr. 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 III W.E., Roux B., Schlenkrich M., Smith J.C., Stote R., Straub J., Watanabe M., Wiorkiewicz-Kuczera J., Yin D., and Karplus M. J. Phys. Chem. B 102 (1998) 3586-3616
9. Scott W.R.P., Hunenberger P.H., Tironi I.G., Mark A.E., Billeter S.R., Fennen J., Torda A.E., Huber T., Kruger P., and van Gunsteren W.F. J. Phys. Chem. A 103 (1999) 3596-3607
10. Rappe A.K., Casewit C.J., Colwell K.S., Goddard III W.A., and Skiff W.M. J. Am. Chem. Soc. 114 (1992) 10024-10035
11. Case F., Chaka A., Friend D.G., Frurip D., Golab J., Johnson R., Moore J., Mountain R.D., Olson J., Schiller M., and Storer J. Fluid Phase Equilib. 217 (2004) 1-10
12. Martin M.G., and Thompson A.P. Fluid Phase Equilib. 217 (2004) 105-110
13. Allen M.P., and Tildesley D.J. Computer Simulation of Liquids (1987), Clarendon Press, Oxford
14. Sun H. J. Phys. Chem. B 102 (1998) 7338-7364
15. Bunte S.W., and Sun H. J. Phys. Chem. B 104 (2000) 2477-2489
16. Waldman M., and Hagler A.T. J. Comput. Chem. 14 (1993) 1077-1084
17. Damm W., Frontera A., Tirado-Rives J., and Jorgensen W.L. J. Comp. Chem. 18 (1997) 1955-1970
18. Rizzo R.C., and Jorgensen W.L. J. Am. Chem. Soc. 121 (1999) 4827-4836
19. Martin M.G., and Siepmann J.I. J. Phys. Chem. B 103 (1999) 4508-4517
20. Wick C.D., Martin M.G., and Siepmann J.I. J. Phys. Chem. B 104 (2000) 8008-8016
21. Chen B., Potoff J., and Siepmann J.I. J. Phys. Chem. B 105 (2001) 3090-3104
22. Lubna N., Kamath G., Potoff J.J., Rai N., and Siepmann J.I. J. Phys. Chem. 109 (2005) 24100-24107
23. Rappe A.K., and Goddard III W.A. J. Phys. Chem. 95 (1991) 3358-3363
24. http://towhee.sourceforge.net
25. Vlugt T.J.H., Martin M.G., Smit B., Siepmann J.I., and Krishna R. Mol. Phys. 94 (1998) 727-733
26. Siepmann J.I. Mol. Phys. 70 (1990) 1145-1158
27. Siepmann J.I., and Frenkel D. Mol. Phys. 75 (1992) 59-70
28. Frenkel D., Mooij G.C.A.M., and Smit B. J. Phys.: Condens. Matter 4 (1992) 3053-3076
29. Laso M., de Pablo J.J., and Suter U.W. J. Chem. Phys. 97 (1992) 2817-2819
30. Martin M.G., and Frischknecht A.L. Mol. Phys. 104 (2006) 2439-2456
31. Panagiotopoulos A.Z. Mol. Phys. 61 (1987) 813-826
32. Panagiotopoulos A.Z., Quirke N., Stapleton M., and Tildesley D.J. Mol. Phys. 63 (1988) 527-545
33. Smit B., de Smedt Ph., and Frenkel D. Mol. Phys. 68 (1989) 931-950
34. McDonald I.R. Mol. Phys. 23 (1972) 41-58
35. Chen B., and Siepmann J.I. J. Phys. Chem. B 104 (2000) 8725-8734
36. Rowlinson J.S., and Widom B. Molecular Theory of Capillarity (1989), Oxford University Press, New York p. 261
37. Rowlinson J.S., and Swinton F.L. Liquids and Liquid Mixtures. 3rd ed. (1982), Butterworth, London pp. 70-75
38. Smith B.D., and Srivastava R. Thermodynamic Data for Pure Compounds: Part A Hydrocarbons and Ketones (1986), Elsevier, Amsterdam
39. Smith B.D., and Srivastava R. Thermodynamic Data for Pure Compounds: Part A Halogenated Hydrocarbons and Alcohols (1986), Elsevier, Amsterdam