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来自「最经典的分子对结软件」· HTML 代码 · 共 140 行
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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> flex.defn</TITLE></HEAD><BODY BGCOLOR="#ffffff"><H2 CLASS="Heading-3"><A NAME="pgfId=19484"> </A><A NAME="26494"> </A>flex.defn</H2><P CLASS="Body"><A NAME="pgfId=20442"> </A>This file contains labels and definitions for flexible bond identification.</P><UL><LI CLASS="Body-Bullet"><A NAME="pgfId=20443"> </A>The drive_id field corresponds to a torsion type in the <A HREF="Manual.4c.html#25230" CLASS="XRef">flex_drive.tbl</A> file.</LI><LI CLASS="Body-Bullet"><A NAME="pgfId=20543"> </A>The minimize field is a flag for whether the bond may be minimized.</LI><LI CLASS="Body-Bullet"><A NAME="pgfId=20444"> </A>Two definition lines must be present. Each definition corresponds to an atom at either end of the bond.</LI></UL><P CLASS="Body"><A NAME="pgfId=22489"> </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=20474"> </A>Table 14. Selected entries from flex.defn</H3><TABLE><TR><TD ROWSPAN="1" COLSPAN="1"><P CLASS="Normal"><A NAME="pgfId=20485"> </A>name sp3-sp3</P><P CLASS="Normal"><A NAME="pgfId=20486"> </A>drive_id 3</P><P CLASS="Normal"><A NAME="pgfId=20487"> </A>minimize 1</P><P CLASS="Normal"><A NAME="pgfId=20488"> </A> </P><P CLASS="Normal"><A NAME="pgfId=20489"> </A>definition .3 [ 3 H ] [ 3 O.co2 ]</P><P CLASS="Normal"><A NAME="pgfId=20490"> </A>definition .3 [ 3 H ] [ 3 O.co2 ]</P><P CLASS="Normal"><A NAME="pgfId=20508"> </A>________________________________________</P><P CLASS="Normal"><A NAME="pgfId=20509"> </A>name sp3-sp2</P><P CLASS="Normal"><A NAME="pgfId=20493"> </A>drive_id 4</P><P CLASS="Normal"><A NAME="pgfId=20494"> </A>minimize 1</P><P CLASS="Normal"><A NAME="pgfId=20495"> </A> </P><P CLASS="Normal"><A NAME="pgfId=20496"> </A>definition .3 [ 3 H ] [ 3 O.co2 ]</P><P CLASS="Normal"><A NAME="pgfId=20497"> </A>definition .2 [ 2 H ] [ 2 O.co2 ] </P><P CLASS="Normal"><A NAME="pgfId=20498"> </A>________________________________________</P><P CLASS="Normal"><A NAME="pgfId=20500"> </A>name sp2-sp2</P><P CLASS="Normal"><A NAME="pgfId=20501"> </A>drive_id 2</P><P CLASS="Normal"><A NAME="pgfId=20502"> </A>minimize 0</P><P CLASS="Normal"><A NAME="pgfId=20503"> </A> </P><P CLASS="Normal"><A NAME="pgfId=20504"> </A>definition .2 [ 2 H ] [ 2 O.co2 ]</P><P CLASS="Normal"><A NAME="pgfId=20505"> </A>definition .2 [ 2 H ] [ 2 O.co2 ]</P><P CLASS="Normal"><A NAME="pgfId=20473"> </A> </P></TD></TR></TABLE><DIV><H6 CLASS="New-Page"><A NAME="pgfId=20475"> </A> </H6></DIV><CENTER><P>⌨️ 快捷键说明
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