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comp-lab-class's Introduction

Dive in to computational physical chemistry

This repository contains the inputs and lab tasks for NYU-CHEM-GA-2671. If you are in this class, you will fork this repository and pull the latest updates.

comp-lab-class's People

Contributors

cerbveen avatar hockyg avatar

comp-lab-class's Issues

Week 8

  • All components of assignment are present
  • Organized well
  • No additional feedback!

Week8 and Week 9 review

Week 8
Setup: movie is great, can also include a movie exported from VMD
Part 1: Great to include both representations
Part 2: It is difficult to tell the crystallinity at the viewing angle. With point representation, the particle should be small enough to see periodic gaps.

Week 9

  1. 3 separate figures showing g_11(r), g_22(r), g_12(r) - each one at all the temperatures. Great
  2. Make a figure showing the MSD for type 1 particles at each temperature. Great
  3. Make a log-log plot of time(MSD=1) vs 1/T. Great

Week 8 Review

movie is good, can make spheres a bit smaller to see more gaps.

Figures are good

Week 12 feedback

Hi, when you get the chance please upload Week 12 analysis. All the runs are there and well organized!

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