Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes
The interpretation of physico-chemical observables in terms of atomic motions is one of the primary objectives of atomistic simulations. Trajectories from a molecular simulation contain much valuable information about the relationship between motion of the atoms and physical observables re...
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2014-09-01
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| Series: | CHIMIA |
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| Online Access: | https://www.chimia.ch/chimia/article/view/5617 |
| _version_ | 1818294826621206528 |
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| author | Markus Meuwly |
| author_facet | Markus Meuwly |
| author_sort | Markus Meuwly |
| collection | DOAJ |
| description |
The interpretation of physico-chemical observables in terms of atomic motions is one of the primary objectives of atomistic simulations. Trajectories from a molecular simulation contain much valuable information about the relationship between motion of the atoms and physical observables
related to them, provided that the interactions used to generate the trajectories are of sufficiently high quality. On the other hand, many experimental observables are averages over a large number of physical realizations of the system. Thus, a statistically large number of trajectories needs
to be generated and analyzed in order to provide a meaningful basis for comparison with and interpretation of experiments. The preferred computational approach which allows such extensive averaging while retaining the quantitative aspects of the intermolecular interactions are accurate force
field-based molecular dynamics simulations. This contribution provides an overview of our group's current technological improvements in force field technology and its application to fundamental physico-chemical questions.
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| first_indexed | 2024-12-13T03:37:55Z |
| format | Article |
| id | doaj.art-576ad08b6af74eca9d7d9e0e442c082f |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-12-13T03:37:55Z |
| publishDate | 2014-09-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-576ad08b6af74eca9d7d9e0e442c082f2022-12-22T00:01:01ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242014-09-0168910.2533/chimia.2014.592Quantitative Atomistic Simulations of Reactive and Non-Reactive ProcessesMarkus Meuwly0Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland. m.meuwly@unibas.ch The interpretation of physico-chemical observables in terms of atomic motions is one of the primary objectives of atomistic simulations. Trajectories from a molecular simulation contain much valuable information about the relationship between motion of the atoms and physical observables related to them, provided that the interactions used to generate the trajectories are of sufficiently high quality. On the other hand, many experimental observables are averages over a large number of physical realizations of the system. Thus, a statistically large number of trajectories needs to be generated and analyzed in order to provide a meaningful basis for comparison with and interpretation of experiments. The preferred computational approach which allows such extensive averaging while retaining the quantitative aspects of the intermolecular interactions are accurate force field-based molecular dynamics simulations. This contribution provides an overview of our group's current technological improvements in force field technology and its application to fundamental physico-chemical questions. https://www.chimia.ch/chimia/article/view/5617Computational spectroscopyForce fieldsMolecular dynamics simulationsMultipolesReaction dynamics |
| spellingShingle | Markus Meuwly Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes CHIMIA Computational spectroscopy Force fields Molecular dynamics simulations Multipoles Reaction dynamics |
| title | Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes |
| title_full | Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes |
| title_fullStr | Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes |
| title_full_unstemmed | Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes |
| title_short | Quantitative Atomistic Simulations of Reactive and Non-Reactive Processes |
| title_sort | quantitative atomistic simulations of reactive and non reactive processes |
| topic | Computational spectroscopy Force fields Molecular dynamics simulations Multipoles Reaction dynamics |
| url | https://www.chimia.ch/chimia/article/view/5617 |
| work_keys_str_mv | AT markusmeuwly quantitativeatomisticsimulationsofreactiveandnonreactiveprocesses |