@@ -1863,7 +1863,7 @@ \subsubsection{Preparing the water reservoir}
18631863will use the atom types from the GROMOS 54A7 force field. In this example, the atom
18641864types are defined in \textit {PARM.lmp }, within which the \textit {mass }
18651865and \textit {pair\_ coeff } of atoms of types OW and HW are for water and the remaining
1866- atom types are for the polymer molecule. Similarly, the \textit {bond\_ coeff HW-OW }
1866+ atom types are for the polymer molecule. Similarly, the \textit {bond\_ coeff OW-HW }
18671867and \textit {angle\_ coeff HW-OW-HW } are for water, while all the other parameters
18681868are for the polymer.
18691869
@@ -3375,7 +3375,7 @@ \subsubsection{Adding water}
33753375neighbor 1.0 bin
33763376neigh_modify delay 1
33773377pair_style hybrid/overlay vashishta &
3378- lj/cut/tip4p/long OW HW HW-OW HW-OW-HW &
3378+ lj/cut/tip4p/long OW HW OW-HW HW-OW-HW &
33793379 0.1546 10
33803380kspace_style pppm/tip4p 1.0e-4
33813381bond_style harmonic
@@ -3439,7 +3439,7 @@ \subsubsection{Adding water}
34393439
34403440Bond Type Labels
34413441
3442- 1 HW-OW
3442+ 1 OW-HW
34433443
34443444Angle Type Labels
34453445
@@ -3487,7 +3487,7 @@ \subsubsection{Adding water}
34873487pair_coeff O OW lj/cut/tip4p/long 0.0043 3.12
34883488pair_coeff OW OW lj/cut/tip4p/long 0.008 3.1589
34893489pair_coeff HW HW lj/cut/tip4p/long 0.0 0.0
3490- bond_coeff HW-OW 0 0.9572
3490+ bond_coeff OW-HW 0 0.9572
34913491angle_coeff HW-OW-HW 0 104.52
34923492\end {verbatim }}
34933493The force field Vashishta applies only to Si and O of $ \text {SiO}_2 $ ,
@@ -3506,7 +3506,7 @@ \subsubsection{Adding water}
35063506thermo_style custom step temp etotal v_nO
35073507thermo 1000
35083508
3509- fix shak H2O shake 1.0e-4 200 0 b HW-OW &
3509+ fix shak H2O shake 1.0e-4 200 0 b OW-HW &
35103510 a HW-OW-HW mol h2omol
35113511\end {verbatim }}
35123512The number of oxygen atoms from water molecules (i.e. the number of molecules)
0 commit comments