@@ -163,30 +163,15 @@ Let us output the system into images by adding the following commands to **water
163163 acolor OW red acolor HW white &
164164 adiam OW 3 adiam HW 1.5
165165
166- Let us also extract the volume and density every 500 steps:
166+ Let us also extract the volume and density, among others, every 500 steps:
167167
168168.. code-block :: lammps
169169
170- variable myvol equal vol
171- variable myoxy equal count(H2O)/3
172- variable NA equal 6.022e23
173- variable Atom equal 1e-10
174- variable M equal 0.018
175- variable rho equal ${myoxy}*${M}/(v_myvol*${NA}*${Atom}^3)
176170 thermo 500
177- thermo_style custom step temp etotal v_myvol v_rho
171+ thermo_style custom step temp etotal volume density
178172
179- Here, several variables are defined and used for converting the units of the
180- density in :math: `\text {kg/m}^3 `: The variable ``myoxy `` represents the number of
181- atoms divided by 3, which corresponds to the number of molecules, :math: `N_\text {H2 O}`,
182- and the variable ``myrho `` is the density in :math: `\text {kg/m}^3 `.
183-
184- .. math ::
185-
186- \rho = \dfrac {N_\text {H2 O} M}{V N_\text {A}},
187-
188- where :math: `V` is the volume in :math: `\text {m}^3 `, :math: `N_\text {A}` the Avogadro number, and
189- :math: `M = 0.018 ~ \text {kg/mol}` the molar mass of water.
173+ With the real units system, the volume is in :math: `Å^3 `, and
174+ the density is in :math: `\text {g/cm}^3 `.
190175
191176Finally, let us set the timestep to 1.0 fs, and run the simulation for 15 ps by
192177adding the following lines into **water.lmp **:
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