Cazade, P.-A.; Bordat, P.; Baraille, I.; Brown, R.; Smith, W.; Todorov, I. T. DL_POLY_2 adaptations for solvation studies. (English) Zbl 1221.82002 Mol. Simul. 37, No. 1-3, 43-52 (2011). Summary: Adaptations of the molecular dynamics engine DL_POLY_2 were recently made to facilitate the investigation of questions arising mainly in the study of solvation dynamics. This paper presents the new facilities, with consideration of practical points for their efficient use and illustrative results obtained with them. Supplementary Information provides further details of their implementation to encourage future improvements and extensions. MSC: 82-04 Software, source code, etc. for problems pertaining to statistical mechanics 81-04 Software, source code, etc. for problems pertaining to quantum theory 81V55 Molecular physics 82-08 Computational methods (statistical mechanics) (MSC2010) 80A05 Foundations of thermodynamics and heat transfer Keywords:molecular dynamics; solvation; spectroscopy; free energy; software tool DL_POLY_2 Software:DL_POLY; CHARMM PDFBibTeX XMLCite \textit{P. A. Cazade} et al., Mol. Simul. 37, No. 1--3, 43--52 (2011; Zbl 1221.82002) Full Text: DOI References: [1] DOI: 10.1080/08927020290018769 · Zbl 0993.81505 · doi:10.1080/08927020290018769 [2] DOI: 10.1080/08927020600987201 · doi:10.1080/08927020600987201 [3] DOI: 10.1021/ct700301q · doi:10.1021/ct700301q [4] DOI: 10.1002/jcc.20289 · Zbl 05429657 · doi:10.1002/jcc.20289 [5] DOI: 10.1002/jcc.540040211 · doi:10.1002/jcc.540040211 [6] DOI: 10.1063/1.470117 · doi:10.1063/1.470117 [7] DOI: 10.1103/PhysRevB.39.5566 · doi:10.1103/PhysRevB.39.5566 [8] DOI: 10.1080/01418618408244210 · doi:10.1080/01418618408244210 [9] DOI: 10.1103/PhysRevB.29.6443 · doi:10.1103/PhysRevB.29.6443 [10] DOI: 10.1016/j.cplett.2009.12.067 · doi:10.1016/j.cplett.2009.12.067 [11] DOI: 10.1088/0953-8984/18/7/010 · doi:10.1088/0953-8984/18/7/010 [12] DOI: 10.1021/ct600226h · doi:10.1021/ct600226h [13] DOI: 10.1021/jp8061509 · doi:10.1021/jp8061509 [14] DOI: 10.1063/1.3314286 · doi:10.1063/1.3314286 [15] Atkins P.W., Molecular Quantum Mechanics (1990) [16] Guionneau P., Top. Curr. Chem. 234 pp 97– (2004) [17] DOI: 10.1063/1.460431 · doi:10.1063/1.460431 [18] DOI: 10.1021/jp077226+ · doi:10.1021/jp077226+ [19] P.A. Cazade, Interactions chromophore-substrat dans des matériaux hybrides, Université de Pau et des pays de l’Adour, 64053 Pau Cedex, France (2008) [20] DOI: 10.1016/j.cattod.2007.01.038 · doi:10.1016/j.cattod.2007.01.038 [21] DOI: 10.1063/1.448118 · doi:10.1063/1.448118 [22] DOI: 10.1021/ja9621760 · doi:10.1021/ja9621760 [23] DOI: 10.1016/0009-2614(87)85139-4 · doi:10.1016/0009-2614(87)85139-4 [24] DOI: 10.1063/1.475160 · doi:10.1063/1.475160 [25] Allen M.P., Computer Simulation of Liquids (1989) · Zbl 0703.68099 [26] Frenkel D., Understanding Molecular Simulation (2002) [27] DOI: 10.1016/0009-2614(94)00397-1 · doi:10.1016/0009-2614(94)00397-1 [28] DOI: 10.1016/S0009-2614(03)00550-5 · doi:10.1016/S0009-2614(03)00550-5 [29] Riddick J.A., Organic Solvents Physical Properties and Methods of Purification (1986) [30] DOI: 10.1016/0010-4655(93)90144-2 · doi:10.1016/0010-4655(93)90144-2 This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. In some cases that data have been complemented/enhanced by data from zbMATH Open. This attempts to reflect the references listed in the original paper as accurately as possible without claiming completeness or a perfect matching.