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The Cambridge Energy Landscape Database
https://www-wales.ch.cam.ac.uk/CCD.html13 Jun 2024: Chem. Phys., 131, 134504, 2009. New bulk 80/20 BLJ structures from Maximilian Amsler and Stefan Goedecker,CageBreaks library for analysing supercooled liquids. -
BLN Off-Lattice Protein Model
https://www-wales.ch.cam.ac.uk/GMIN.doc/node11.html29 Jun 2024: θ. = 20 ε rad. -2. and θ. e. = 105. o. -
Introduction
https://www-wales.ch.cam.ac.uk/OPTIM.doc/node2.html29 Jun 2024: Next: The odata file Up: OPTIM User Guide Previous:. Introduction. The OPTIM program provides a wide variety of geometry optimisation tools for locating stationary points on potential energy surfaces and calculating reaction pathways. [1] The -
Example odata Files
https://www-wales.ch.cam.ac.uk/OPTIM.doc/node66.html29 Jun 2024: 2.0. STEPS. 100. NOHESS. BFGSTS. 30 20 100 0.1. BFGSCONV. 0.0001. ... CONNECT. 20. NEB. 100 5 0.02. PATH. 3. BFGSTS. 100 3 20 0.01. -
Keywords: the pathdata file
https://www-wales.ch.cam.ac.uk/PATHSAMPLE.2.1.doc/node6.html29 Jun 2024: This approach may be necessary for initial path runs that produce more that 20,000 minima, where fitting all the distances into memory becomes an issue. -
Example data Files
https://www-wales.ch.cam.ac.uk/GMIN.doc/node42.html29 Jun 2024: FREEZE. 11 12 13 14 15 16 17 18 19 20. -
Bibliography
https://www-wales.ch.cam.ac.uk/OPTIM.doc/node67.html29 Jun 2024: Next: About this document. Up: OPTIM User Guide Previous:Bibliography. D. J. Wales, Energy Landscapes, Cambridge University Press, Cambridge (2003). 2. A. D. MacKerell, D. Bashford, M. Bellott, R. L. Dunbrack, J. D. Evanseck, M. J. Field, S. Fischer, -
Calculating (Quantum) Rates and Instanton Search
https://www-wales.ch.cam.ac.uk/OPTIM.doc/node63.html29 Jun 2024: 300. 150. 20. ). fourth line:. T. '' if bimolecular rates should be calculated, see below (14.1 on page. ). -
The data file
https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html29 Jun 2024: AMBER 20 requires an additional input file,. min.in. , which specifies keywords for the AMBER 12 potential. ... and. coords.inpcrd. respectively. For details, see the AMBER 20 manual. As with the AMBER 9 interface, cutoffs are smoothed, using the. -
Keywords
https://www-wales.ch.cam.ac.uk/OPTIM.doc/node4.html29 Jun 2024: ADM n: will cause the interatomic distance matrix to be printed every n cycles; the default for n is 20.
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