Loading doc/src/fix_qeq.txt +7 −2 Original line number Diff line number Diff line Loading @@ -90,9 +90,14 @@ file specified by {qfile}. The file has the following format ... Ntype chi eta gamma zeta qcore :pre There is one line per atom type with the following parameters. There have to be parameters given for every atom type. Wildcard entries are possible using the same syntax as elsewhere in LAMMPS (i.e., n*m, n*, *m, *). Later entries will overwrite previous ones. Empty lines or any text following the pound sign (#) are ignored. Each line starts with the atom type followed by five parameters. Only a subset of the parameters is used by each QEq style as described below, thus the others can be set to 0.0 if desired. below, thus the others can be set to 0.0 if desired, but all five entries per line are required. {chi} = electronegativity in energy units {eta} = self-Coulomb potential in energy units Loading Loading
doc/src/fix_qeq.txt +7 −2 Original line number Diff line number Diff line Loading @@ -90,9 +90,14 @@ file specified by {qfile}. The file has the following format ... Ntype chi eta gamma zeta qcore :pre There is one line per atom type with the following parameters. There have to be parameters given for every atom type. Wildcard entries are possible using the same syntax as elsewhere in LAMMPS (i.e., n*m, n*, *m, *). Later entries will overwrite previous ones. Empty lines or any text following the pound sign (#) are ignored. Each line starts with the atom type followed by five parameters. Only a subset of the parameters is used by each QEq style as described below, thus the others can be set to 0.0 if desired. below, thus the others can be set to 0.0 if desired, but all five entries per line are required. {chi} = electronegativity in energy units {eta} = self-Coulomb potential in energy units Loading
