|
177 | 177 | suite of tutorials designed to make learning LAMMPS more accessible to |
178 | 178 | new users. The first four tutorials cover the basics of running |
179 | 179 | molecular simulations in LAMMPS with systems of varying complexities, |
180 | | - including a simple fluid and a carbon nanotube. The last three |
| 180 | + including a simple fluid and a carbon nanotube. The last four |
181 | 181 | tutorials address more advanced molecular simulation techniques, |
182 | | - specifically the use of a reactive force field, enhanced sampling, and |
183 | | - grand canonical Monte Carlo. |
184 | | - % AK: ideally, there would be an eighth tutorial showcasing both |
185 | | - % fix bond/react and how to benefit from type labels in its use. |
| 182 | + specifically the use of a reactive force field, grand canonical Monte Carlo, |
| 183 | + enhanced sampling, and REACTER protocol. |
186 | 184 | In addition, we introduce LAMMPS--GUI, an enhanced graphical text |
187 | 185 | editor with syntax highlighting, command completion, context help, |
188 | 186 | plus built--in visualization and plotting facilities, and the ability |
@@ -435,8 +433,8 @@ \subsection{Tutorial 1: Lennard-Jones fluid} |
435 | 433 | particles with two different effective diameters, contained within a |
436 | 434 | cubic box with periodic boundary conditions (Fig.~\ref{fig:LJ-avatar}). In |
437 | 435 | this tutorial, simple MD simulations in the microcanonical |
438 | | -(NVE) and canonical (NVT) ensembles are performed, and basic quantities, |
439 | | -including potential and kinetic energies, are calculated from the simulation. |
| 436 | +(NVE) and canonical (NVT) ensembles are performed, and basic quantities are calculated, |
| 437 | +including the potential and kinetic energies. |
440 | 438 |
|
441 | 439 | \begin{figure} |
442 | 440 | \centering |
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