@@ -61,9 +61,9 @@ distances, etc). Thus add to **water.lmp** the line:
6161
6262 This tutorial uses type labels :cite: `typelabel_paper ` to map each
6363 numeric atom type to a string (see the **parameters.inc ** file):
64- \l mpcmdnote{ labelmap atom 1 OE 2 C 3 HC 4 H 5 CPos 6 OAlc 7 OW 8 HW}
64+ `` labelmap atom 1 OE 2 C 3 HC 4 H 5 CPos 6 OAlc 7 OW 8 HW ``
6565 Therefore, the oxygen and hydrogen atoms of water (respectively types
66- 7 and 8) can be referred to as `OW' and `HW' , respectively. Similar
66+ 7 and 8) can be referred to as `` OW `` and `` HW `` , respectively. Similar
6767 maps are used for the bond types, angle types, and dihedral types.
6868
6969Let us create water molecules. To do so, let us import a molecule template called
@@ -96,9 +96,19 @@ next to **water.lmp**. This template contains the necessary
9696structural information of a water molecule, such as the number of atoms,
9797or the IDs of the atoms that are connected by bonds and angles.
9898
99- INSERT-FIGURE PEG-density a) Temperature, :math: `T`, of the water reservoir from :ref: `all-atom-label `
100- as a function of the time, :math: `t`. The horizontal dashed line is the target temperature of 300\, K.
101- b) Evolution of the system density, :math: `\rho `, with :math: `t`
99+ .. figure :: figures/PEG-density-dm.png
100+ :class: only-dark
101+ :alt: Evolution of the water reservoir density
102+
103+ .. figure :: figures/PEG-density.png
104+ :class: only-light
105+ :alt: Evolution of the water reservoir density
106+
107+ .. container :: figurelegend
108+
109+ a) Temperature, :math: `T`, of the water reservoir as a function of the
110+ time, :math: `t`. The horizontal dashed line is the target temperature
111+ of :math: `300 \text {K}`. b) Evolution of the system density, :math: `\rho `, with :math: `t`
102112
103113Then, let us organize the atoms of types OW and HW of the water
104114molecules in a group named ``H2O `` and perform a small energy
@@ -130,7 +140,6 @@ The ``fix npt`` allows us to impose both a temperature of :math:`300\,\text{K}`
130140(with a damping constant of :math: `1000 \,\text {fs}`). With the ``iso `` keyword,
131141the three dimensions of the box will be re-scaled simultaneously.
132142
133-
134143INSERT FIGURE PEG-water The water reservoir from \h yperref[all-atom-label]{Tutorial 3}
135144after equilibration. Oxygen atoms are in red, and hydrogen atoms are in white.
136145
@@ -361,11 +370,19 @@ the following lines to **pull.lmp**:
361370 fix mynvt all nvt temp 300 300 100
362371 fix myrct PEG recenter 0 0 0 shift all
363372
364- Add figure PEG-distance - a) Evolution of
365- the radius of gyration :math: `R_\text {gyr}` of the PEG molecule
366- from \h yperref[all-atom-label]{Tutorial 3}, with the force
367- applied starting at :math: `t = 15 \,\text {ps}`. b) Histograms of the dihedral angles of type 1
368- in the absence (orange) and in the presence (blue) of the applied force.
373+ .. figure :: figures/PEG-distance-dm.png
374+ :class: only-dark
375+ :alt: Evolution of the polymer radius of gyration
376+
377+ .. figure :: figures/PEG-distance.png
378+ :class: only-light
379+ :alt: Evolution of the polymer radius of gyration
380+
381+ .. container :: figurelegend
382+
383+ a) Evolution of the radius of gyration :math: `R_\text {gyr}` of the PEG molecule,
384+ with the force applied starting at :math: `t = 15 \,\text {ps}`. b) Histograms of
385+ the dihedral angles of type 1 in the absence (orange) and in the presence (blue) of the applied force.
369386
370387To investigate the stretching of the PEG molecule, let us compute its radius of
371388gyration :cite: `fixmanRadiusGyrationPolymer1962a ` and the angles of its dihedral
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