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1 - 9 of 9 search results for download |u:www-wales.ch.cam.ac.uk

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  2. Atomic and Molecular Clusters - Software

    https://www-wales.ch.cam.ac.uk/software.html
    22 Mar 2022: Please visit A.J. Stone's homepage to download the program. perm-prmtop.py: A python program for preparing a new topology file for Amber9 by Edyta Malolepsza. ... We have also symmetrised the CTER improper torsion. You can download these modified

  3. Andreas Dullweber

    https://www-wales.ch.cam.ac.uk/~andreas/andreas.html
    26 Feb 2018: Please visit A.J. Stone's homepage to download the program. coming soon: A simple molecular dynamics example program that employs the explicit symplectic rigid-body integration scheme propose in1996.

  4. Keywords

    https://www-wales.ch.cam.ac.uk/OPTIM.doc/node4.html
    9 May 2024: For this keyword to work, you must first download the C++ source code into OPTIM/cppneb/external (running the script OPTIM/source/setup.sh does this automatically).

  5. The Cambridge Energy Landscape Database

    https://www-wales.ch.cam.ac.uk/CCD.html
    22 Oct 2023: The Cambridge Energy Landscape Database. Here we are posting the results of global optimizations for a variety of systems in a downloadable form. New results will be added once the corresponding papers have been accepted for publication. Various

  6. Telluride Energy Landscapes Workshops

    https://www-wales.ch.cam.ac.uk/Telluride.html
    26 Feb 2018: Papers: to provide an exchange of ideas before and after the meeting pdf files will be posted here for download.

  7. The Cambridge Energy Landscape Database

    https://www-wales.ch.cam.ac.uk/~wales/CCD/TIP5P_ccd_page/TIP5P.html
    26 Feb 2018: TIP5P. 1. (H. 2. O). N. Clusters. 2. N. Energy. Structure. Coordinates. 2. -28.3878 kJ/mol. 3. -62.7276 kJ/mol. 4. -118.9554 kJ/mol. 5. -159.5019 kJ/mol. 6. -197.9372 kJ/mol. 7. -242.0671 kJ/mol. 8. -303.1984 kJ/mol. 9. -349.5400 kJ/mol. 10.

  8. Wales group home page: energy landscapes of clusters, glass-formers…

    https://www-wales.ch.cam.ac.uk/~wales/wales.html
    26 Feb 2018: Wales group home page. HOT TOPICS. Applications to spectroscopy. Folding and misfolding of proteins, DNA and RNA. Designing landscapes for self-assembly and multifunctional systems. Landscapes for machine learning. Atomic, molecular, colloidal and

  9. The data file

    https://www-wales.ch.cam.ac.uk/GMIN.doc/node7.html
    9 May 2024: Next: Angular Steps Up: GMIN User Guide Previous:The. data. file. Input is keyword driven with sensible defaults in most cases. Free format may be used within each line. Blank lines are ignored. The following keywords are recognised, where n and x

  10. comprinorgchem22-7-11b.dvi

    https://www-wales.ch.cam.ac.uk/Telluride.papers/comprinorgchem22-7-11b.pdf
    22 Jul 2011: Structure prediction in solid state chemistry as an approach to. rational synthesis planning. M. Jansen, J. C. Schön. Max-Planck-Institut für Festkörperforschung. Heisenbergstr. 1, D-70569 Stuttgart. July 22, 2011. Abstract. Traditionally,

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