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Wednesday, June 11

  1. page Theory edited {sergiievskyi_et_al.pdf} {SuppInf_sergiievskyi_et_al_07-04-2014.pdf} Articles Volodymyr P. …

    {sergiievskyi_et_al.pdf}
    {SuppInf_sergiievskyi_et_al_07-04-2014.pdf}
    Articles
    Volodymyr P. Sergiievskyi, Guillaume Jeanmairet, Maximilien Levesque, and Daniel Borgis
    " Fast Computation of Solvation Free Energies with Molecular Density Functional Theory: Thermodynamic-Ensemble Partial Molar Volume Corrections"
    J Phys Chem Lett 2014, 5, 1935-1942
    Text: {sergiievskyi_et_al.pdf}
    SuppInf: {SuppInf_sergiievskyi_et_al_07-04-2014.pdf}

    Some 3DRISM / Classical DFT theory
    Some of these files were created during the Prof. G.N. Chuev courses in Statistical Physics in MPI MIS.
    (view changes)
    3:01 am
  2. page Theory edited {sergiievskyi_et_al.pdf} {SuppInf_sergiievskyi_et_al_07-04-2014.pdf} Some 3DRISM / Classica…

    {sergiievskyi_et_al.pdf}
    {SuppInf_sergiievskyi_et_al_07-04-2014.pdf}

    Some 3DRISM / Classical DFT theory
    Some of these files were created during the Prof. G.N. Chuev courses in Statistical Physics in MPI MIS.
    (view changes)
    3:00 am

Wednesday, December 11

  1. page Scripts edited ... rotate the 3D molecule by Euler angles maximum / minimum of multidimensional array restor…
    ...
    rotate the 3D molecule by Euler angles
    maximum / minimum of multidimensional array
    restore plot samples from image
    Bash scripts for processing Gromacs input / output files
    Duplicate a cubic water box in order to obtain a HUGE water box (> 1M atoms)
    ...
    {maxn.m}
    {minn.m}
    [#digitalizeRDF]] | restore plot samples from image
    Restore plot samples from image
    {digitalizeRDF.m}

    (view changes)
    9:36 am

Thursday, September 19

  1. page MolDB edited ... - bash Licence: ... if you have used use my code Download: {MolDB_2013_07_06.tar.gz} …
    ...
    - bash
    Licence:
    ...
    if you have useduse my code
    Download:
    {MolDB_2013_07_06.tar.gz}
    (view changes)
    5:01 am
  2. page MolDB edited ... - python - bash Licence: You can use, distibute/redistribute the code and parts of it free…
    ...
    - python
    - bash
    Licence:
    You can use, distibute/redistribute the code and parts of it freely, but please DO CITE THIS PAGE if you have used my code in your project (publication).

    Download:
    {MolDB_2013_07_06.tar.gz}
    (view changes)
    5:00 am

Monday, August 19

  1. page Scripts edited ... Plot data and labels for it rotate the 3D molecule by Euler angles maximum / minimum of m…
    ...
    Plot data and labels for it
    rotate the 3D molecule by Euler angles
    maximum / minimum of multidimensional array
    Bash scripts for processing Gromacs input / output files
    Duplicate a cubic water box in order to obtain a HUGE water box (> 1M atoms)
    ...
    Also, additional parameters will be set in the data dictionary to be the same as fn_params.
    For more information see iterate_over_lists_readme {iterate_over_lists_readme.txt}
    maxn maximum / minimum of multidimensional array
    idx = maxn(S)
    computes the maximum position in multidimensional array S
    {maxn.m}
    {minn.m}

    (view changes)
    10:29 am
  2. file minn.m uploaded
    10:28 am
  3. file maxn.m uploaded
    10:28 am

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