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lines changed Original file line number Diff line number Diff line change @@ -450,7 +450,8 @@ the following:
450450 view 80 10 box yes 0.025 axes no 0.0 0.0 center s 0.483725 0.510373 0.510373
451451 dump_modify viz pad 9 boxcolor royalblue backcolor white adiam 1 1.6 adiam 2 4.8
452452
453- This command tells LAMMPS to generate NetPBM format images every 100
453+ The $\& $ is used to continue the command on a new line.
454+ These commands tell LAMMPS to generate NetPBM format images every 100
454455steps. The two ``type `` keywords are for *color * and
455456*diameter *, respectively. Run the **initial.lmp ** using
456457LAMMPS again, and a new window named ``Slide Show `` will pop up.
Original file line number Diff line number Diff line change @@ -86,6 +86,8 @@ lines into **water.lmp**:
8686 molecule h2omol water.mol
8787 create_atoms 0 random 700 87910 NULL mol h2omol 454756 overlap 1.0 maxtry 50
8888
89+ The first parameter is 0, meaning that the atom IDs from
90+ the **water.mol ** file will be used.
8991The ``overlap 1.0 `` option of the ``create_atoms `` command ensures
9092that no atoms are placed exactly in the same position, as this would cause the
9193simulation to crash. The ``maxtry 50 `` asks LAMMPS to try at most 50 times
@@ -139,7 +141,9 @@ Resetting the step of the simulation to 0 using the
139141``reset_timestep `` command is optional.
140142It is used here because the number of iterations performed by the ``minimize ``
141143command is usually not a round number, since the minimization stops when one of
142- four criteria is reached. We will use ``fix npt `` to control the temperature
144+ four criteria is reached, which can disrupt the intended frequency
145+ of outputs such as ``dump `` commands that depend on the timestep count.
146+ We will use ``fix npt `` to control the temperature
143147and pressure of the molecules with a Nosé-Hoover thermostat and barostat,
144148respectively :cite: `nose1984unified, hoover1985canonical, martyna1994constant `.
145149Add the following line into **water.lmp **:
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