%0 Journal Article %1 doi:10.1021/ct400403y %A Rühle, Victor %A Kusumaatmaja, Halim %A Chakrabarti, Dwaipayan %A Wales, David J. %D 2013 %J Journal of Chemical Theory and Computation %K classical coordinate mechanics physics transform unread %N 9 %P 4026-4034 %R 10.1021/ct400403y %T Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules %U http://pubs.acs.org/doi/abs/10.1021/ct400403y %V 9 %X We present new methodology for exploring the energy landscapes of molecular systems, using angle-axis variables for the rigid-body rotational coordinates. The key ingredient is a distance measure or metric tensor, which is invariant to global translation and rotation. The metric is used to formulate a generalized nudged elastic band method for calculating pathways, and a full prescription for normal-mode analysis is described. The methodology is tested by mapping the potential energy and free energy landscape of the water octamer, described by the TIP4P potential.

@article{doi:10.1021/ct400403y, abstract = { We present new methodology for exploring the energy landscapes of molecular systems, using angle-axis variables for the rigid-body rotational coordinates. The key ingredient is a distance measure or metric tensor, which is invariant to global translation and rotation. The metric is used to formulate a generalized nudged elastic band method for calculating pathways, and a full prescription for normal-mode analysis is described. The methodology is tested by mapping the potential energy and free energy landscape of the water octamer, described by the TIP4P potential. }, added-at = {2013-09-24T15:14:06.000+0200}, author = {Rühle, Victor and Kusumaatmaja, Halim and Chakrabarti, Dwaipayan and Wales, David J.}, biburl = {https://www.bibsonomy.org/bibtex/240d9ede26f0dc7aed3fda606705171a3/drmatusek}, doi = {10.1021/ct400403y}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400403y}, interhash = {e2d90c1f2ee18c605bc2af6ed0613d25}, intrahash = {40d9ede26f0dc7aed3fda606705171a3}, journal = {Journal of Chemical Theory and Computation}, keywords = {classical coordinate mechanics physics transform unread}, month = sep, number = 9, pages = {4026-4034}, timestamp = {2013-09-24T15:14:06.000+0200}, title = {Exploring Energy Landscapes: Metrics, Pathways, and Normal-Mode Analysis for Rigid-Body Molecules}, url = {http://pubs.acs.org/doi/abs/10.1021/ct400403y}, volume = 9, year = 2013 }