vdw.defn

This file contains atom labels and definitions for van der Waals atom typing.

The following data types are associated with each atom: VDW radius, VDW well-depth, flag for heavy atom, number of attached atoms.
Some labels are used only for the united-atom model, some for only the all-atom model, and some for either.
A label may have multiple definitions.

For an explanation of the definition field, see Atom definition rules on page 104 .

name Carbon_sp/sp2

atom_model either

radius 1.850

well_depth 0.120

heavy_flag 1

valence 4

definition C

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name Carbon_All_sp3

atom_model all

radius 1.800

well_depth 0.060

heavy_flag 1

valence 4

definition C.3

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name Carbon_United_CH3

atom_model united

radius 2.000

well_depth 0.150

heavy_flag 1

valence 4

definition C. ( 3 H )