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|a 10.1002/jcc.27461
|2 doi
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|a eng
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|a Tesi, Marina
|e verfasserin
|4 aut
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|a An algorithm for very high pressure molecular dynamics simulations
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|c 2024
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Revised 08.11.2024
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2024 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.
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|a We describe a method to run simulations of ground or excited state dynamics under extremely high pressures. The method is based on the introduction of a fictitious ideal gas that exerts the required pressure on a molecular sample and is therefore called XP-GAS (eXtreme Pressure by Gas Atoms in a Sphere). The algorithm is most suitable for approximately spherical clusters of molecules described by quantum chemistry methods, Molecular Mechanics or mixed QM/MM approaches. We compare the results obtained by the algorithm here presented and by the XP-PCM approach, based on a continuum description of the environment. As a test case, we study the conformational dynamics of 1,3-butadiene either as an isolated molecule ("naked" butadiene) or embedded in a cluster of argon atoms, under pressures up to 15 GPa. Overall, our results show that the XP-GAS QM/MM simulation method is in good agreement with the XP-PCM QM/Continuum model (Cammi model) in describing the effect of the pressure on static properties as the equilibrium geometry of butadiene in the ground state. Furthermore, the comparison of XP-GAS simulations with naked butadiene and butadiene in argon shows the importance, for XP-GAS and related methods, of a realistic representation of the medium in modelling pressure effects
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|a Journal Article
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|a barostat
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|a butadiene
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|a chemistry under extremely high pressures
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|a molecular dynamics
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|a Cammi, Roberto
|e verfasserin
|4 aut
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|a Granucci, Giovanni
|e verfasserin
|4 aut
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| 700 |
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|a Persico, Maurizio
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 45(2024), 32 vom: 15. Dez., Seite 2848-2861
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
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|g volume:45
|g year:2024
|g number:32
|g day:15
|g month:12
|g pages:2848-2861
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|u http://dx.doi.org/10.1002/jcc.27461
|3 Volltext
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