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  1. Oct 2021
  2. archive.ambermd.org archive.ambermd.org
    Re: [AMBER] 3D-RISM options from Tyler Luchko (Lists) on 2019-05-14 (Amber Archive May 2019)
    1
    1. zhentg 17 Oct 2021
      Dan's

      https://onlinelibrary.wiley.com/doi/10.1002/jcc.22984

      Dan= Daniel J. Sindhikara

      3d-rism
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    archive.ambermd.org/201905/0171.html
  3. Local file Local file
    Untitled document
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    1. zhentg 07 Oct 2021
      Both sander and NAB have MPI implementations of 3D-RISM

      3D-RISM is only available in sander and NAB, and MPI is supported

      3d-rism MPI
    2. zhentg 07 Oct 2021
      an approximate closure relation must beused. While many closures have been developed, at this time only three are implemented in 3D-RISM:

      HNC, KH and PSE-n are 3 approximate closure relations implemented in Amber

      3d-rism Amber

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  4. www.cresset-group.com www.cresset-group.com
    Cresset Update
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    1. zhentg 03 Oct 2021
      No accounting for protein movement

      indeed

      3d-rism issue
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    cresset-group.com/wp-content/uploads/2016/11/3D-RISM_Better-water-positions-through-improved-electrostatics.pdf