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

  1. Results that match 1 of 2 words

  2. BLN Off-Lattice Protein Model

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

  3. Introduction

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node2.html
    6 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

  4. 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.

  5. Example odata Files

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node66.html
    6 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.

  6. Keywords: the pathdata file

    https://www-wales.ch.cam.ac.uk/PATHSAMPLE.2.1.doc/node6.html
    6 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.

  7. Example data Files

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

  8. Bibliography

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node67.html
    6 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,

  9. Calculating (Quantum) Rates and Instanton Search

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node63.html
    6 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
    6 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. Keywords

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node4.html
    6 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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