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1 - 10 of 12 search results for TALK:PC53 20 |u:www-wales.ch.cam.ac.uk where 0 match all words and 12 match some words.

  1. Results that match 1 of 2 words

  2. The Cambridge Energy Landscape Database

    https://www-wales.ch.cam.ac.uk/CCD.html
    13 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.

  3. BLN Off-Lattice Protein Model

    https://www-wales.ch.cam.ac.uk/GMIN.doc/node11.html
    29 Jun 2024: θ. = 20 ε rad. -2. and θ. e. = 105. o.

  4. Introduction

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node2.html
    29 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

  5. OPTIM website

    https://www-wales.ch.cam.ac.uk/examples/OPTIM/
    16 Nov 2023: Example for QUIP Carbon GAP 20 potential. ... C. 60. example for QUIP Carbon GAP 20 potential.

  6. Example odata Files

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node66.html
    29 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.

  7. Keywords: the pathdata file

    https://www-wales.ch.cam.ac.uk/PATHSAMPLE.2.1.doc/node6.html
    29 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.

  8. Example data Files

    https://www-wales.ch.cam.ac.uk/GMIN.doc/node42.html
    29 Jun 2024: FREEZE. 11 12 13 14 15 16 17 18 19 20.

  9. Energy Landscapes: Frequently Asked Questions Thermodynamics The…

    https://www-wales.ch.cam.ac.uk/FAQ.pdf
    4 May 2024: 17] D. J. Wales, Curr. Opin. Struct. Biol. 20, 3 (2010). ... 20] T. V. Bogdan, D. J. Wales and F. Calvo, J.

  10. Bibliography

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node67.html
    29 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,

  11. Calculating (Quantum) Rates and Instanton Search

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node63.html
    29 Jun 2024: 300. 150. 20. ). fourth line:. T. '' if bimolecular rates should be calculated, see below (14.1 on page. ).

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