Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constants
dc.contributor.author | Palmö, K. | en_US |
dc.contributor.author | Pietilä, L. -O. | en_US |
dc.contributor.author | Krimm, Samuel | en_US |
dc.date.accessioned | 2006-04-28T16:50:20Z | |
dc.date.available | 2006-04-28T16:50:20Z | |
dc.date.issued | 1992-11 | en_US |
dc.identifier.citation | PalmÖ, K.; PietilÄ, L. -O.; Krimm, S. (1992)."Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constants." Journal of Computational Chemistry 13(9): 1142-1150. <http://hdl.handle.net/2027.42/38287> | en_US |
dc.identifier.issn | 0192-8651 | en_US |
dc.identifier.issn | 1096-987X | en_US |
dc.identifier.uri | https://hdl.handle.net/2027.42/38287 | |
dc.description.abstract | The use of redundant coordinate bases in the construction of molecular mechanics force fields is discussed. It is shown that the intrinsic indeterminacy in a force field in redundant coordinates in general stems from the squares of the first-order redundancy relations. The necessity to use constraints in such a force field is pointed out, and a method to check whether or not a set of constraints makes the force field determinate is described. It is also explained how force fields corresponding to different sets of constraints can be transformed into one another. To facilitate the utilization of ab initio or other spectroscopic force fields, a procedure is given by which force constants pertaining to a nonredundant coordinate basis can be optimized in molecular mechanics calculations where redundant coordinates are used. © 1992 by John Wiley & Sons, Inc. | en_US |
dc.format.extent | 937579 bytes | |
dc.format.extent | 3118 bytes | |
dc.format.mimetype | application/pdf | |
dc.format.mimetype | text/plain | |
dc.language.iso | en_US | |
dc.publisher | John Wiley & Sons, Inc. | en_US |
dc.subject.other | Computational Chemistry and Molecular Modeling | en_US |
dc.subject.other | Biochemistry | en_US |
dc.title | Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constants | en_US |
dc.type | Article | en_US |
dc.rights.robots | IndexNoFollow | en_US |
dc.subject.hlbsecondlevel | Chemical Engineering | en_US |
dc.subject.hlbsecondlevel | Chemistry | en_US |
dc.subject.hlbsecondlevel | Materials Science and Engineering | en_US |
dc.subject.hlbtoplevel | Engineering | en_US |
dc.subject.hlbtoplevel | Science | en_US |
dc.description.peerreviewed | Peer Reviewed | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.contributor.affiliationum | Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, Michigan 48109 ; Biophysics Research Division and Department of Physics, University of Michigan, Ann Arbor, Michigan 48109 | en_US |
dc.description.bitstreamurl | http://deepblue.lib.umich.edu/bitstream/2027.42/38287/1/540130915_ftp.pdf | en_US |
dc.identifier.doi | http://dx.doi.org/10.1002/jcc.540130915 | en_US |
dc.identifier.source | Journal of Computational Chemistry | en_US |
dc.owningcollname | Interdisciplinary and Peer-Reviewed |
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