Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS

Journal of Chemical Physics

Volumn 137, Issue 14, 2012, Pages

  Aragones, J L ^a   Valeriani, C ^a   Vega, C ^a  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

COLLOIDAL PARTICLE; EINSTEIN CRYSTAL; FREE-ENERGY CALCULATIONS; INTERMOLECULAR POTENTIALS; ISOTROPIC POTENTIAL; MONTE CARLO; SOLID PHASIS; SOLID-PHASE;

MOLECULAR DYNAMICS; SODIUM CHLORIDE;

FREE ENERGY;

EID: 84867533170     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4758700     Document Type: Article

References (20)

1. D. Frenkel and A. J. C. Ladd, J. Chem. Phys. 81, 3188 (1984). 10.1063/1.448024
2. C. Vega and E. G. Noya, J. Chem. Phys. 127, 154113 (2007). 10.1063/1.2790426
3. E. G. Noya, M. M. Conde, and C. Vega, J. Chem. Phys. 129, 104704 (2008). 10.1063/1.2971188
4. C. Vega, E. Sanz, E. G. Noya, and J. L. F. Abascal, J. Phys. Condens. Matter 20, 153101 (2008). 10.1088/0953-8984/20/15/153101
5. See supplementary material at http://dx.doi.org/10.1063/1.4758700 E-JCPSA6-137-020240 for further details about how to implement the free energy calculations in GROMACS and LAMMPS including input files.
6. A. D. Bruce, N. B. Wilding, and G. J. Ackland, Phys. Rev. Lett. 79, 3002 (1997). 10.1103/PhysRevLett.79.3002
7. G. Grochola, J. Chem. Phys. 120, 2122 (2004). 10.1063/1.1637575
8. J. Anwar, D. Frenkel, and M. G. Noro, J. Chem. Phys. 118, 728 (2003). 10.1063/1.1522375
9. P. A. Monson, and D. A. Kofke, in Advances in Chemical Physics, edited by, I. Prigogine, and, S. A. Rice, (Wiley, 2000), Vol. 115, p. 113.
10. A. P. Hynninen, M. E. Leunissen, A. van Blaaderen, and M. Dijkstra, Phys. Rev. Lett. 96, 018303 (2006). 10.1103/PhysRevLett.96.018303
11. B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, J. Chem. Theory Comp. 4, 435 (2008). 10.1021/ct700301q
12. S. Plimpton, J. Comput. Phys. 117, 1 (1995). 10.1006/jcph.1995.1039
13. C. Tang and P. Harrowell, J. Phys. Condens. Matter 24, 245102 (2012). 10.1088/0953-8984/24/24/245102
14. G. Bussi, D. Donadio, and M. Parrinello, J. Chem. Phys. 126, 014101 (2007). 10.1063/1.2408420
15. I. Joung and T. Cheatham, J. Phys. Chem. B 112, 9020 (2008). 10.1021/jp8001614
16. E. de Miguel and G. Jackson, J. Chem. Phys. 125, 164109 (2006). 10.1063/1.2363381
17. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, London, 2002).
18. M. A. Barroso and A. L. Ferreira, J. Chem. Phys. 116, 7145 (2002). 10.1063/1.1464828
19. L. Yakub and E. Yakub, J. Chem. Phys. 136, 144508 (2012). 10.1063/1.3702437
20. J. L. Aragones, E. Sanz, and C. Vega, J. Chem. Phys. 136, 244508 (2012). 10.1063/1.4728163