@@ -1372,8 +1372,9 @@ \subsubsection{Unbreakable bonds}
13721372 \lmpcmd {.data} file, which is read using the \lmpcmd {read\_ data}
13731373 command (see below).}
13741374Bonds are typically modeled as springs {\color {blue}following Hooke's
1375- law} with equilibrium distances $ r_0 $ and force constants $ k_\text {b}$ :
1376- $ U_\text {b} = k_\text {b} \left ( r - r_0 \right )^2 $ . Additionally,
1375+ law with equilibrium distances $ r_0 $ , force constants $ k_\text {b}$ ,
1376+ and bond potential energy
1377+ $ U_\text {b} = k_\text {b} \left ( r - r_0 \right )^2 $ .} Additionally,
13771378angular and dihedral {\color {blue}interactions} are often imposed to
13781379preserve the molecular structure by maintaining the relative
13791380orientations of neighboring atoms.
@@ -1771,18 +1772,18 @@ \subsubsection{Breakable bonds}
17711772pair_coeff * * CH.airebo C
17721773\end {lstlisting }
17731774\begin {note } {\color {blue}The AIREBO force field is a many-body
1774- potential where interactions are not only between pairs of atoms,
1775+ potential, where interactions are not only between pairs of atoms,
17751776 but also triples and quadruples representing angle and dihedral
1776- interactions. This means, that there are different rules for the
1777+ interactions. This means that there are different rules for the
17771778 \lmpcmd {pair\_ coeff} command: there must be only one command that
17781779 covers all permutations of atom types by using two '*' wildcards.
1779- After the potential file follows a list of elements. The element
1780+ After the potential file follows a list of elements. These element
17801781 names are used to look up the parameter sets in the potential file.
17811782 There must be a list with as many elements as atom types following
1782- the filename. Our system has only one atom type (1) and that is
1783+ the filename. In our system, there is only one atom type (1), which is
17831784 mapped to the element 'C' in the \lmpcmd {pair\_ coeff} command.
17841785 Which elements are supported is determined by the contents of the
1785- potential file. }
1786+ potential file.}
17861787\end {note }
17871788Here, \href {\filepath tutorial2/CH.airebo}{\dwlcmd {CH.airebo}} is the
17881789file containing the parameters for AIREBO, and must be placed next to
@@ -2002,13 +2003,13 @@ \subsubsection{Preparing the water reservoir}
20022003weighting factors for the interaction between neighboring atoms.
20032004
20042005\begin {note } {\color {blue}With Coulomb interactions, additional rules
2005- for the \lmpcmd {pair\_ coeff} command apply : (a) the atom type values
2006- only matter for assignment of LJ potential parameters; (b) for Coulomb
2007- there are no parameters outside the cutoff, and with a
2006+ apply to the \lmpcmd {pair\_ coeff} command: (a) atom type values
2007+ only matter for assignment of LJ potential parameters; (b) for Coulomb interactions,
2008+ there are no parameters outside the cutoff, and when using a
20082009 \lmpcmd {coul/long} pair style, that cutoff can only be set globally
2009- for all atoms with the \lmpcmd {pair\_ style} command; (c) for the
2010- Coulomb interactions only the per-atom charge matters and whether
2011- any \lmpcmd {special\_ bonds} exclusions apply .}
2010+ for all atoms with the \lmpcmd {pair\_ style} command; (c) for
2011+ Coulomb interactions, only the per-atom charge and any
2012+ \lmpcmd {special\_ bonds} exclusions are relevant .}
20122013\end {note }
20132014
20142015Let us create a 3D simulation box of dimensions $ 6 \times 3 \times 3 \; \text {nm}^3 $ ,
@@ -2462,9 +2463,9 @@ \subsubsection{System preparation}
24622463kspace_style pppm/tip4p 1.0e-5
24632464kspace_modify slab 3.0
24642465\end {lstlisting }
2465- These lines are used to define the most basic parameters, including the
2466- {\color {blue}atom style, the form of the non-bonded, bond and angle potentials as well as
2467- other specifics about the non-boned interactions}. Here, \lmpcmd {lj/cut/tip4p/long}
2466+ These lines are used to define the most basic parameters, including the
2467+ {\color {blue}atom style, the forms of the non-bonded, bond, and angle potentials,
2468+ as well as other specifics of the non-bonded interactions}. Here, \lmpcmd {lj/cut/tip4p/long}
24682469imposes a Lennard-Jones potential with a cut-off at $ 12 \, \text {\AA {}}$ and a long-range
24692470Coulomb potential. {\color {blue} The parameters \lmpcmd {O}, \lmpcmd {H}, \lmpcmd {O-H},
24702471and \lmpcmd {H-O-H} correspond respectively to the oxygens, hydrogens, O-H bonds, and
@@ -2510,8 +2511,8 @@ \subsubsection{System preparation}
25102511and 1 type of angle (both required by the water molecules).
25112512The parameters for these bond and angle constraints will be given later. The \lmpcmd {extra/ (...)}
25122513keywords are for memory allocation. Finally, the \lmpcmd {labelmap} commands assign
2513- alphanumeric type labels to each numeric atom type, bond type, and angle type{\color {blue}, a concept
2514- already introduced in previous tutorials}.
2514+ alphanumeric type labels to each numeric atom type, bond type, and angle type{\color {blue},
2515+ concepts already introduced in previous tutorials.}
25152516
25162517Now, we can add atoms to the system. First, let us create two sub-regions corresponding
25172518respectively to the two solid walls, and create a larger region from the union of the
@@ -2536,7 +2537,7 @@ \subsubsection{System preparation}
25362537molecule h2omol water.mol
25372538create_atoms 0 region rliquid mol h2omol 482793
25382539\end {lstlisting }
2539- Within the last three lines, a \lmpcmd { region} named \lmpcmd {rliquid} is
2540+ Within the last three lines, a region named \lmpcmd {rliquid} is
25402541created based on the last defined lattice, \lmpcmd {fcc 4.04}. \lmpcmd {rliquid}
25412542will be used for {\color {blue} introducing} the water molecules. The \lmpcmd {molecule} command
25422543opens up the molecule template called \flecmd {water.mol}, and names the
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