Induction correction model for rotation of two or three dihedral angles.
(2008) In Journal of Computational Chemistry 29(12). p.1905-1911- Abstract
- In a previous work we have introduced an intramolecular induction correction model. In this work we have used the model to calculate the total dipol moment of six molecules as a function of two or three dihedral angles that are simultaneously varied in the molecules. It is found that the induction model behaves very well for the systems studied when compared with a regular force field model where fixed charges and dipoles are rotated along with the atoms of the molecules. This suggests that the proposed induction correction model can be used to model systems containing several dihedral angles around which rotations are performed. (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1253377
- author
- Holt, Asbjörn LU and Karlström, Gunnar LU
- organization
- publishing date
- 2008
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- intramolecular, induced dipole model, polarization, force field, induction, NEMO
- in
- Journal of Computational Chemistry
- volume
- 29
- issue
- 12
- pages
- 1905 - 1911
- publisher
- John Wiley & Sons Inc.
- external identifiers
-
- wos:000258015500005
- scopus:47649118594
- pmid:18381631
- pmid:18381631
- ISSN
- 1096-987X
- DOI
- 10.1002/jcc.20952
- language
- English
- LU publication?
- yes
- id
- 142f953e-e547-46b4-ad4b-da70ef63d2f7 (old id 1253377)
- date added to LUP
- 2016-04-01 13:58:18
- date last changed
- 2023-03-19 05:08:06
@article{142f953e-e547-46b4-ad4b-da70ef63d2f7, abstract = {{In a previous work we have introduced an intramolecular induction correction model. In this work we have used the model to calculate the total dipol moment of six molecules as a function of two or three dihedral angles that are simultaneously varied in the molecules. It is found that the induction model behaves very well for the systems studied when compared with a regular force field model where fixed charges and dipoles are rotated along with the atoms of the molecules. This suggests that the proposed induction correction model can be used to model systems containing several dihedral angles around which rotations are performed. (c) 2008 Wiley Periodicals, Inc. J Comput Chem, 2008.}}, author = {{Holt, Asbjörn and Karlström, Gunnar}}, issn = {{1096-987X}}, keywords = {{intramolecular; induced dipole model; polarization; force field; induction; NEMO}}, language = {{eng}}, number = {{12}}, pages = {{1905--1911}}, publisher = {{John Wiley & Sons Inc.}}, series = {{Journal of Computational Chemistry}}, title = {{Induction correction model for rotation of two or three dihedral angles.}}, url = {{http://dx.doi.org/10.1002/jcc.20952}}, doi = {{10.1002/jcc.20952}}, volume = {{29}}, year = {{2008}}, }