"description":"Reference to the topology and force fields to be used.",
"dtypeStr":"r",
"name":"method_to_topology_ref",
"referencedSections":[
"section_topology"
],
"shape":[],
"superNames":[
"section_method"
]
},{
"description":"List of the indexes involved in this constraint. The fist atom has index 1, the last index is number_of_atoms_in_molecule.",
"dtypeStr":"i",
...
...
@@ -188,7 +199,7 @@
"section_molecule_constraint"
]
},{
"description":"List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_molecule.",
"description":"List of the indexes involved in this bonded interaction within a molecule. The first atom has index 1, the last index is number_of_atoms_in_.",
"dtypeStr":"i",
"name":"molecule_interaction_atoms",
"shape":[
...
...
@@ -394,6 +405,16 @@
"superNames":[
"section_molecule_type"
]
},{
"description":"Some parameters that describe a constraint",
"kindStr":"type_abstract_document_content",
"name":"settings_constraint",
"superNames":[]
},{
"description":"Some parameters that describe a bonded interaction.",
"kindStr":"type_abstract_document_content",
"name":"settings_interaction",
"superNames":[]
},{
"description":"A unique string idenfiying the force field defined in this section. Strategies to define it are discussed in the [topology\\_force\\_field\\_name](https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/topology-force-field-name).",