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CHEM3300G

  • Computer Methods in Chemistry - CHEM3300G

Lectures

  • Week 1: Basic concepts
    • 1. General aspects of modeling and computer simulations
    • 2. Introduction to computational modeling & methods in chemistry/physics
    • 3. Background on computers, computing and High Performance Computing
  • Week 2: Linux, Python and visualization
    • 1. Linux - the basics
    • 2. Basic Linux commands
    • 3. More Linux commands
    • 4. Brief introduction to Python
  • Week 3: First look into molecular dynamics
    • 1. Molecular visualization and VMD
    • 2. First look into particle simulations
    • 3. Gromacs installation
  • Week 4: Simulation practicals
    • 1. What is Molecular Dynamics (MD)
    • 2. Introduction to Gromacs
  • Week 5: Analysis: Equilibrium and structure
    • 1. Physical properties: Structure
  • Week 6: Interactions and force fields
  • Week 7: More analysis methods
  • Week 8: Multiscale modeling
  • Week 9: Modeling cells
  • Week 10: Quantum level
  • Week 11: Machine learning
  • Week 12: Machine learning
  • Week 13: Summary

LABS

  • Lab 1: Installation of tools.
  • Lab 2, part 1/2: Installation of Gromacs
  • Lab 2, part 2/2: Visualization of molecules using VMD
  • Lab 3: Simulation of water
  • Lab 4: Simulation of water 2: Physical properties of water
  • Lab 5: Simulation of lysozyme, part 1/2

More material

  • On computation and codes

Installation instructions

  • Installation of Python and Jupyter
  • Python virtual environments
  • VMD installation

VMD extras

  • VMD plugins

How-tos

  • Jupyter Notebook / Jupyter Lab
  • The vi editor
  • Editing ASCII files
  • Helpful software

Gallery

  • Gallery of pictures generated while preparing the course material
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Contents
  • Gromacs’ 216 SPC water file
  • DMPC bilayer

Gallery of pictures generated while preparing the course material¶

Resolution varies from figure to figure.

Gromacs’ 216 SPC water file¶

Images using the file spc216.gro that ships with Gromacs.

../_images/spc216-demo-1.png

Fig. 14 SPC water molecules using licorice and CPK representations. Traditional red and white coloring.¶

../_images/spc216-demo-5.png

Fig. 15 SPC water molecules with the two hydrogens (HW1 and HW2) shown in different colors.¶

../_images/spc216-labels.png

Fig. 16 SPC water molecules with a couple of labels. The two hydrogens (HW1 and HW2) are shown in different colors.¶

DMPC bilayer¶

DMPC bilayer with 128 lipids

  • From 200 ns simulation of a DMPC bilayer

../_images/dmpc128-ver1.png

Fig. 17 DMPC bilayer with 128 lipids. Tails, headgroup P and N, and oxygens are shown with different colors and representations. Water molecules closer than 0.5 nm from the P atom are shown.¶

../_images/dmpc128-ver2.png

Fig. 18 DMPC bilayer with 128 lipids. Tails, headgroup P and N, are shown with different colors and representations. Water molecules closer than 0.5 nm from the P atom are shown.¶

../_images/dmpc128-ver3.png

Fig. 19 DMPC bilayer with 128 lipids. Tails, headgroup P and N, and oxygens are shown with different colors and representations. Water molecules closer than 0.5 nm from the P atom are shown.¶

../_images/dmpc128-ver4.png

Fig. 20 DMPC bilayer with 128 lipids. Tails, headgroup P and N, and oxygens are shown with different colors and representations. Water molecules closer than 0.5 nm from the P atom are shown. One DMPC in each of the leaflets is shown in licorice¶

../_images/dmpc128-ver5.png

Fig. 21 DMPC bilayer with 128 lipids. Tails, headgroup P and N, and oxygens are shown with different colors and representations. Water molecules closer than 0.5 nm from the P atom are shown.¶

../_images/dmpc-headgroup.png

Fig. 22 Headgroup region of a DMPC molecule.¶

Helpful software

By Mikko Karttunen
© Copyright Mikko Karttunen.

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