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small edits to tutorial 1
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ChiCheng45 committed Jan 21, 2025
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# MDANSE Tutorial: a phase transition
# MDANSE Tutorial 1: a phase transition

This tutorial will show you:
* how to convert a LAMMPS trajectory to the MDANSE format,
Expand Down Expand Up @@ -82,7 +82,7 @@ create plain text output of analysis. Please read:

# The actual tutorial, step by step.

In the text of the tutorial, we will be concentrate on the
In the text of the tutorial, we will concentrate on the
MDANSE GUI. However, the conversion and analysis jobs can
be run also without the GUI. The scripts for running all
the parts of the tutorial are provided in `md_inputs/script*`.
Expand Down Expand Up @@ -162,7 +162,7 @@ the 'bonds' option of the visualiser. Press the play button
to start the animation. (If you don't have the patience to watch
every single frame, you can press fast forward instead.)

**Question**: What is the difference between the structures
**Question 1**: What is the difference between the structures
in the beginning and at the end of the simulation?

## Calculate the temperature of the system
Expand Down Expand Up @@ -215,7 +215,7 @@ The temperature values in the log file were calculated by
the MD engine based on the velocity values at those specific
simulation steps.

**Question**: The MDANSE temperature values don't match
**Question 2**: The MDANSE temperature values don't match
the values in the log. Why?

## Calculate the Root Mean Square Displacement of atoms
Expand All @@ -241,7 +241,7 @@ root mean square displacement of atoms from the
reference position (which in our analysis was
the initial position).

**Question**: Based on this plot, the system has
**Question 3**: Based on this plot, the system has
melted in the second half of the simulation.
At what temperature did the melting occur?

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