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1 - 10 of 11 search results for TALK:PC53 20 |u:www-wales.ch.cam.ac.uk where 0 match all words and 11 match some words.

  1. Results that match 1 of 2 words

  2. Bibliography

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node67.html
    25 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,

  3. 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.

  4. Example data Files

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

  5. Keywords: the pathdata file

    https://www-wales.ch.cam.ac.uk/PATHSAMPLE.2.1.doc/node6.html
    25 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.

  6. Example odata Files

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node66.html
    25 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. BLN Off-Lattice Protein Model

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

  8. 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.

  9. Calculating (Quantum) Rates and Instanton Search

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

  10. The data file

    https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html
    25 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.

  11. Introduction

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node2.html
    25 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

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