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code. Music Mol Simul 39(14–15):1195–1204
197. Gupta A et al (2003) Object-oriented programming paradigms for molecular modeling. Mol
Simul 29(1):29–46
198. Plimpton S (1995) Fast parallel algorithms for short-range molecular-dynamics. J Comput
Phys 117(1):1–19
199. Van der Spoel D et al (2005) GROMACS: Fast, flexible, and free. J Comput Chem 26
(16):1701–1718
200. Berendsen HJC, Vanderspoel D, Vandrunen R (1995) GROMACS À a message-passing
parallel molecular-dynamics implementation. Comput Phys Commun 91(1–3):43–56
201. Smith W, Yong CW, Rodger PM (2002) DL_POLY: application to molecular simulation. Mol
Simul 28(5):385–471
202. Gale JD (1997) GULP: a computer program for the symmetry-adapted simulation of solids. J
Chem Soc Faraday Trans 93(4):629–637
203. Miao HC et al (2019) Multiscale molecular visualization. J Mol Biol 431(6):1049–1070
204. Dubbeldam D, Calero S, Vlugt TJH (2018) iRASPA: GPU-accelerated visualization software
for materials scientists. Mol Simul 44(8):653–676
205. Rothenberger O, Hanson R (2017) Jmol: the evolution of a powerful molecular visualization
tool enhanced by US public databases. Abstr Pap Am Chem Soc 254
206. Herraez A (2006) Biomolecules in the computer À Jmol to the rescue. Biochem Mol Biol Educ
34(4):255–261
207. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph
Model 14(1):33–38
208. Schrodinger LLC (2015) The JyMOL molecular graphics development component, version
1.8
209. Momma K, Izumi F (2011) VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J Appl Crystallogr 44:1272–1276
210. Rodriguez-Gomez Balestra S, Bueno-Perez R, Calero S (2016) gaIAST: a fortran code with
genetic algorithms (GA) for an adsorbed solution theory (IAST). https://doi.org/10.5281/
zenodo.596674
211. Simon CM, Smit B, Haranczyk M (2016) pyIAST: ideal adsorbed solution theory (IAST)
Python package. Comput Phys Commun 200:364–380
Computational Approaches to Zeolite-Based Adsorption Processes
83