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Molecular modeling

  1. Feb 3, 2006 #1
    I am looking for some force field parameters for nonbonded forces between atoms.

    In most molecular modeling programs Lennard-Jones function is used to calculate Van der Waals forces where sigma and epsilon are constant values for a pair of atoms. But i cannot find them anywhere.


    Or if anyone has complete force field parameters (bonded and nonbonded interactions) i would be more than happy to have it!
     
  2. jcsd
  3. Feb 5, 2006 #2

    PerennialII

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    ... actually seems pretty difficult to find any online (if do some fitting etc expands a bit). What have come across & stored:

    http://www3.interscience.wiley.com/cgi-bin/abstract/33880/ABSTRACT?CRETRY=1&SRETRY=0
    http://arxiv.org/PS_cache/cond-mat/pdf/9805/9805048.pdf [Broken]
    http://www.biochemtech.uni-halle.de/PPS2/course/section7/os_non.html#lj [Broken]

    what atoms, solids, compounds ... , did you've in mind? I've a collection of papers about the topic where can seek some specific values.
     
    Last edited by a moderator: May 2, 2017
  4. Feb 10, 2006 #3
    Thank you for your links!
    The last one looks the most interesting to me.
    I am interested in organic compound.. so mainly C H O N P S elements.

    I cant access the article on wiley page though.
     
  5. Feb 11, 2006 #4

    PerennialII

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    Weird .... I can't access that Wiley one myself anylonger :uhh: :rofl: . I can PM/email you a couple of related reports etc. about LJ parameters have collected containing those elements if you need some more specific info (something have collected along the way for a basis of own work)?
     
  6. Feb 14, 2006 #5
    Ok i found that AMBER force field parameters are avalible on their homepage: http://amber.scripps.edu/ [Broken] and there is also a link to some other page where they have a nice file: http://www.chpc.utah.edu/~cheatham/cornell_all_prm

    But anyway i would like more LJ parameters if you have.. see PM please.
     
    Last edited by a moderator: May 2, 2017
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