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update fix qeq docs for the new, more flexible parameter file format

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Axel Kohlmeyer
2017-08-23 11:22:09 -04:00
parent d1a0c040c9
commit 97edf90a73
1 changed files with 7 additions and 2 deletions
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9
doc/src/fix_qeq.txt
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@ -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