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CHEM-E4115 - Computational Chemistry I D, Lecture, 27.2.2023-5.5.2023

This course space end date is set to 05.05.2023   Search Courses: CHEM-E4115

Syllabus
  1. Home
  2. Courses
  3. School of Chemical Engineering
  4. Department of Chemistry and Materials Science
  5. CHEM-E4115 - Computational Chemistry I D, Lecture, 27.2.2023-5.5.2023
  6. Sections
  7. Assignments
  8. Molecular modelling: Molecular Dynamics assignment

Molecular modelling: Molecular Dynamics assignment

Completion requirements
Due: Wednesday, 17 May 2023, 11:59 PM

Choose one of the two MD assignments (pdfs) in this folder. One assignment is about characterizing lipid bilayer structure and the other one involves designing and testing a setup to compare classical water models. For the lipid bilayer assignment, files are given. The water model assignment does not come with any files.


  • dppc-128-100.gro dppc-128-100.gro
    3 February 2023, 2:31 PM
  • lipidbilayerfiles.tar.gz lipidbilayerfiles.tar.gz
    3 February 2023, 2:31 PM
  • MDassignment2023bilayer_v2.pdf MDassignment2023bilayer_v2.pdf
    22 April 2023, 7:57 PM
  • MDassignment2023watermodels.pdf MDassignment2023watermodels.pdf
    22 April 2023, 8:02 PM
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◄ Molecular Modelling Essay
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Monte Carlo assignment ►
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