Visualization of vector fields in quantum chemistry:
Abstract: "Many interesting phenomena in molecular systems like interactions between macromolecules, protein-substrate docking, or channeling processes in membranes are gouverned [sic] to a high degree by classical Coulomb or van-der-Waals forces. The visualization of these force fields is impo...
Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin
Konrad-Zuse-Zentrum für Informationstechnik
1996
|
| Schriftenreihe: | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin
1996,1 |
| Schlagworte: | |
| Zusammenfassung: | Abstract: "Many interesting phenomena in molecular systems like interactions between macromolecules, protein-substrate docking, or channeling processes in membranes are gouverned [sic] to a high degree by classical Coulomb or van-der-Waals forces. The visualization of these force fields is important for verifying numerical simulations. Moreover, by inspecting the forces visually we can gain deeper insight into the molecular processes. Up to now the visualization of vector fields is quite unusual in computational chemistry. In fact many commercial software packages do not support this topic at all. The reason is not that vector fields are considered unimportant, but mainly because of the lack of adequate visualization methods. In this paper we survey a number of methods for vector field visualization, ranging from well-known concepts like arrow or stramline plots to more advanced techniques like line integral convolution, and show how these can be applied to computational chemistry. A combination of the most meaningful methods in an interactive 3D visualization environment can provide a powerful tool box for analysing simulations in molecular dynamics." |
| Beschreibung: | II, 18 S. Ill., graph. Darst. |
Internformat
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| 245 | 1 | 0 | |a Visualization of vector fields in quantum chemistry |c Detlev Stalling ; Thomas Steinke |
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| 300 | |a II, 18 S. |b Ill., graph. Darst. | ||
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| 520 | 3 | |a Abstract: "Many interesting phenomena in molecular systems like interactions between macromolecules, protein-substrate docking, or channeling processes in membranes are gouverned [sic] to a high degree by classical Coulomb or van-der-Waals forces. The visualization of these force fields is important for verifying numerical simulations. Moreover, by inspecting the forces visually we can gain deeper insight into the molecular processes. Up to now the visualization of vector fields is quite unusual in computational chemistry. In fact many commercial software packages do not support this topic at all. The reason is not that vector fields are considered unimportant, but mainly because of the lack of adequate visualization methods. In this paper we survey a number of methods for vector field visualization, ranging from well-known concepts like arrow or stramline plots to more advanced techniques like line integral convolution, and show how these can be applied to computational chemistry. A combination of the most meaningful methods in an interactive 3D visualization environment can provide a powerful tool box for analysing simulations in molecular dynamics." | |
| 650 | 4 | |a Datenverarbeitung | |
| 650 | 4 | |a Computer graphics | |
| 650 | 4 | |a Molecular dynamics |x Computer simulation | |
| 650 | 4 | |a Quantum chemistry |x Data processing | |
| 650 | 4 | |a Vector fields | |
| 700 | 1 | |a Steinke, Thomas |e Verfasser |4 aut | |
| 810 | 2 | |a Konrad-Zuse-Zentrum für Informationstechnik Berlin |t Preprint SC |v 1996,1 |w (DE-604)BV004801715 |9 1996,1 | |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-010356824 | ||
Datensatz im Suchindex
| _version_ | 1804130040848318464 |
|---|---|
| any_adam_object | |
| author | Stalling, Detlev Steinke, Thomas |
| author_facet | Stalling, Detlev Steinke, Thomas |
| author_role | aut aut |
| author_sort | Stalling, Detlev |
| author_variant | d s ds t s ts |
| building | Verbundindex |
| bvnumber | BV017185552 |
| classification_rvk | SS 4777 |
| ctrlnum | (OCoLC)37759374 (DE-599)BVBBV017185552 |
| discipline | Informatik |
| format | Book |
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| id | DE-604.BV017185552 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T19:14:43Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-010356824 |
| oclc_num | 37759374 |
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| owner | DE-703 |
| owner_facet | DE-703 |
| physical | II, 18 S. Ill., graph. Darst. |
| publishDate | 1996 |
| publishDateSearch | 1996 |
| publishDateSort | 1996 |
| publisher | Konrad-Zuse-Zentrum für Informationstechnik |
| record_format | marc |
| series2 | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin |
| spelling | Stalling, Detlev Verfasser aut Visualization of vector fields in quantum chemistry Detlev Stalling ; Thomas Steinke Berlin Konrad-Zuse-Zentrum für Informationstechnik 1996 II, 18 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin 1996,1 Abstract: "Many interesting phenomena in molecular systems like interactions between macromolecules, protein-substrate docking, or channeling processes in membranes are gouverned [sic] to a high degree by classical Coulomb or van-der-Waals forces. The visualization of these force fields is important for verifying numerical simulations. Moreover, by inspecting the forces visually we can gain deeper insight into the molecular processes. Up to now the visualization of vector fields is quite unusual in computational chemistry. In fact many commercial software packages do not support this topic at all. The reason is not that vector fields are considered unimportant, but mainly because of the lack of adequate visualization methods. In this paper we survey a number of methods for vector field visualization, ranging from well-known concepts like arrow or stramline plots to more advanced techniques like line integral convolution, and show how these can be applied to computational chemistry. A combination of the most meaningful methods in an interactive 3D visualization environment can provide a powerful tool box for analysing simulations in molecular dynamics." Datenverarbeitung Computer graphics Molecular dynamics Computer simulation Quantum chemistry Data processing Vector fields Steinke, Thomas Verfasser aut Konrad-Zuse-Zentrum für Informationstechnik Berlin Preprint SC 1996,1 (DE-604)BV004801715 1996,1 |
| spellingShingle | Stalling, Detlev Steinke, Thomas Visualization of vector fields in quantum chemistry Datenverarbeitung Computer graphics Molecular dynamics Computer simulation Quantum chemistry Data processing Vector fields |
| title | Visualization of vector fields in quantum chemistry |
| title_auth | Visualization of vector fields in quantum chemistry |
| title_exact_search | Visualization of vector fields in quantum chemistry |
| title_full | Visualization of vector fields in quantum chemistry Detlev Stalling ; Thomas Steinke |
| title_fullStr | Visualization of vector fields in quantum chemistry Detlev Stalling ; Thomas Steinke |
| title_full_unstemmed | Visualization of vector fields in quantum chemistry Detlev Stalling ; Thomas Steinke |
| title_short | Visualization of vector fields in quantum chemistry |
| title_sort | visualization of vector fields in quantum chemistry |
| topic | Datenverarbeitung Computer graphics Molecular dynamics Computer simulation Quantum chemistry Data processing Vector fields |
| topic_facet | Datenverarbeitung Computer graphics Molecular dynamics Computer simulation Quantum chemistry Data processing Vector fields |
| volume_link | (DE-604)BV004801715 |
| work_keys_str_mv | AT stallingdetlev visualizationofvectorfieldsinquantumchemistry AT steinkethomas visualizationofvectorfieldsinquantumchemistry |