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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML EXPERIMENTAL 970324//EN"><HTML><HEAD><META NAME="GENERATOR" CONTENT="Adobe FrameMaker 5.5/HTML Export Filter"><LINK REL="STYLESHEET" HREF="Manual.css"><TITLE> vdw.defn</TITLE></HEAD><BODY BGCOLOR="#ffffff"><H2 CLASS="Heading-3"><A NAME="pgfId=5015"> </A><A NAME="25447"> </A>vdw.defn</H2><P CLASS="Body"><A NAME="pgfId=19541"> </A>This file contains atom labels and definitions for van der Waals atom typing.</P><UL><LI CLASS="Body-Bullet"><A NAME="pgfId=20246"> </A>The following data types are associated with each atom: VDW radius, VDW well-depth, flag for heavy atom, number of attached atoms.</LI><LI CLASS="Body-Bullet"><A NAME="pgfId=20247"> </A>Some labels are used only for the united-atom model, some for only the all-atom model, and some for either.</LI><LI CLASS="Body-Bullet"><A NAME="pgfId=20248"> </A>A label may have multiple definitions.</LI></UL><P CLASS="Body"><A NAME="pgfId=22458"> </A>For an explanation of the definition field, see <A HREF="Manual.45.html#43103" CLASS="XRef">Atom definition rules on page 104</A>.</P><H3 CLASS="Table"><A NAME="pgfId=19542"> </A>Table 9. Sample entries from vdw.defn</H3><TABLE><TR><TD ROWSPAN="1" COLSPAN="1"><P CLASS="Normal"><A NAME="pgfId=19614"> </A>name Carbon_sp/sp2</P><P CLASS="Normal"><A NAME="pgfId=19615"> </A>atom_model either</P><P CLASS="Normal"><A NAME="pgfId=19616"> </A>radius 1.850</P><P CLASS="Normal"><A NAME="pgfId=19617"> </A>well_depth 0.120</P><P CLASS="Normal"><A NAME="pgfId=19618"> </A>heavy_flag 1</P><P CLASS="Normal"><A NAME="pgfId=19619"> </A>valence 4</P><P CLASS="Normal"><A NAME="pgfId=19620"> </A> </P><P CLASS="Normal"><A NAME="pgfId=19621"> </A>definition C</P><P CLASS="Normal"><A NAME="pgfId=19622"> </A>_____________________________________</P><P CLASS="Normal"><A NAME="pgfId=19623"> </A>name Carbon_All_sp3</P><P CLASS="Normal"><A NAME="pgfId=19624"> </A>atom_model all</P><P CLASS="Normal"><A NAME="pgfId=19625"> </A>radius 1.800</P><P CLASS="Normal"><A NAME="pgfId=19626"> </A>well_depth 0.060</P><P CLASS="Normal"><A NAME="pgfId=19627"> </A>heavy_flag 1</P><P CLASS="Normal"><A NAME="pgfId=19628"> </A>valence 4</P><P CLASS="Normal"><A NAME="pgfId=19629"> </A> </P><P CLASS="Normal"><A NAME="pgfId=19630"> </A>definition C.3</P><P CLASS="Normal"><A NAME="pgfId=19631"> </A>_____________________________________</P><P CLASS="Normal"><A NAME="pgfId=19632"> </A>name Carbon_United_CH3</P><P CLASS="Normal"><A NAME="pgfId=19633"> </A>atom_model united</P><P CLASS="Normal"><A NAME="pgfId=19634"> </A>radius 2.000</P><P CLASS="Normal"><A NAME="pgfId=19635"> </A>well_depth 0.150</P><P CLASS="Normal"><A NAME="pgfId=19636"> </A>heavy_flag 1</P><P CLASS="Normal"><A NAME="pgfId=19637"> </A>valence 4</P><P CLASS="Normal"><A NAME="pgfId=19638"> </A> </P><P CLASS="Normal"><A NAME="pgfId=19639"> </A>definition C. ( 3 H )</P><P CLASS="Normal"><A NAME="pgfId=19547"> </A> </P></TD></TR></TABLE><DIV><H6 CLASS="New-Page"><A NAME="pgfId=20177"> </A> </H6></DIV><CENTER><P>⌨️ 快捷键说明
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