diff --git a/doc/src/pair_hdnnp.rst b/doc/src/pair_hdnnp.rst index 6362a6b967..e4c18f0fd7 100644 --- a/doc/src/pair_hdnnp.rst +++ b/doc/src/pair_hdnnp.rst @@ -16,7 +16,7 @@ Syntax * value depends on the preceding keyword: .. parsed-literal:: - + *dir* value = directory directory = Path to HDNNP configuration files *showew* value = *yes* or *no* @@ -73,16 +73,15 @@ types, the command pair_coeff * * H H O NULL -maps types 1 and 2 to the element "H", type 3 to "O" and type 4 is not mapped -(indicated by NULL). Atoms of an unmapped type are ignored by the HDNNP, i.e. -they do not contribute in the evaluation of HDNNP energies and forces. This may -be useful in a setup with multiple pair styles (see :doc:`pair_hybrid -`). +maps atom types 1 and 2 to the element "H", type 3 to "O" and type 4 is not mapped +(indicated by NULL). Atoms mapped to NULL are ignored by the HDNNP calculation, +i.e. they do not contribute in any way to the evaluation of HDNNP energies and forces. +This may be useful in a setup with :doc: `hybrid pair styles `. ---- The mandatory pair style argument *cutoff* must match the short-range cutoff radius -of the HDNNP. This corresponds to the maximum cutoff radius of all symmetry +of the HDNNP. This corresponds to the maximum cutoff radius of all symmetry functions (the atomic environment descriptors of HDNNPs) used. .. note::