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<SPAN style="COLOR: blue">Build</SPAN> <SPAN style="COLOR: blue">Set Atom Type</SPAN> <SPAN style="COLOR: purple"> </SPAN><SPAN style="mso-bidi-font-size: 10.0pt">(</SPAN> <SPAN style="COLOR: blue"> </SPAN>), <SPAN style="COLOR: blue">Set Charge</SPAN> <SPAN style="COLOR: purple"> </SPAN><SPAN style="mso-bidi-font-size: 10.0pt">(</SPAN> <SPAN style="COLOR: blue"></SPAN>), <SPAN style="COLOR: blue">Constrain Geometry</SPAN> <SPAN style="COLOR: purple"> </SPAN>(<SPAN style="COLOR: blue"> </SPAN>), , .

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<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">2.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]> <SPAN style="COLOR: blue">Recompute H Bonds</SPAN><SPAN style="COLOR: purple"> </SPAN> (<SPAN style="COLOR: blue"> </SPAN>)

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<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">2.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]> (<SPAN style="FONT-FAMILY: Symbol"></SPAN>) <SPAN style="COLOR: blue">Allow ions</SPAN> (<SPAN style="COLOR: blue"> </SPAN>) <SPAN style="COLOR: blue">Explicit hydrogens</SPAN> (<SPAN style="COLOR: blue"> </SPAN>). <SPAN style="COLOR: blue">Explicit hydrogens</SPAN> , .

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<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">4.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]> :

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<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">1.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]> <SPAN style="COLOR: blue">Sa</SPAN><SPAN lang=EN-US style="COLOR: blue; mso-ansi-language: EN-US">v</SPAN><SPAN style="COLOR: blue">e </SPAN> (<SPAN style="COLOR: blue"></SPAN>).

<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">2.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]> . , . <SPAN style="COLOR: blue">File name</SPAN> (, )

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<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">4.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]><SPAN style="COLOR: teal">L-</SPAN> <SPAN style="COLOR: blue">OK</SPAN>.

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, ( <SPAN lang=EN-US style="COLOR: blue; mso-ansi-language: EN-US">Save</SPAN> <SPAN style="COLOR: blue">File</SPAN> ). .

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<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">5.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]> <SPAN style="COLOR: blue">Build</SPAN> <SPAN style="COLOR: blue">Add Hydrogens </SPAN> (<SPAN style="COLOR: blue"> </SPAN>)

<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">6.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]> , <SPAN style="COLOR: blue">Display</SPAN> <SPAN style="COLOR: blue">Show Hydrogens</SPAN> (<SPAN style="COLOR: blue"> </SPAN>) <SPAN style="COLOR: blue">Add Hydrogens</SPAN>.

<![if!supportLists]><SPAN style="FONT-SIZE: 10pt; mso-bidi-font-size: 12.0pt">7.<SPAN style="FONT: 7pt 'Times New Roman'"> </SPAN></SPAN><![endif]> .

<SPAN style="FONT-SIZE: 16pt; mso-bidi-font-size: 24.0pt">6. <o:p></o:p></SPAN><SPAN style="FONT-SIZE: 16pt; mso-bidi-font-size: 24.0pt"><![if!supportEmptyParas]><![endif]> <o:p></o:p></SPAN><SPAN style="FONT-SIZE: 16pt; COLOR: #993300; mso-bidi-font-size: 24.0pt"> HyperChem<o:p></o:p></SPAN>

<SPAN style="COLOR: blue">Setup ( )<o:p></o:p></SPAN>

<SPAN style="COLOR: blue">Setup</SPAN> . : , - (10 , 3) - (ab initio) .

<SPAN style="COLOR: blue">Setup</SPAN> - - , . , <SPAN style="COLOR: blue">Setup</SPAN>, <SPAN style="COLOR: blue">Compute</SPAN>, .

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<SPAN style="COLOR: blue">Setup </SPAN> :<![if!supportEmptyParas]><![endif]> <o:p></o:p>

<TBODY><SPAN lang=EN-US style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US">Molecular mechanics<o:p></o:p></SPAN> <SPAN lang=EN-US style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US">(</SPAN><SPAN style="mso-bidi-font-size: 10.0pt"></SPAN><SPAN style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US"> </SPAN><SPAN style="mso-bidi-font-size: 10.0pt"></SPAN><SPAN lang=EN-US style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US">)</SPAN><SPAN lang=EN-US style="mso-ansi-language: EN-US"><o:p></o:p></SPAN> <SPAN style="mso-bidi-font-size: 10.0pt"> Molecular mechanics ( ), ( -) <o:p></o:p></SPAN>
<SPAN style="mso-bidi-font-size: 10.0pt">Semi-empirical<o:p></o:p></SPAN> <SPAN style="mso-bidi-font-size: 10.0pt">()</SPAN><o:p></o:p> <SPAN style="mso-bidi-font-size: 10.0pt"> (Semi-empirical) - ab initio<o:p></o:p></SPAN>
Ab Initio<o:p></o:p> <SPAN style="mso-bidi-font-size: 10.0pt"> Ab Initio ( -) . <o:p></o:p></SPAN>
Periodic box<o:p></o:p> ( )<o:p></o:p> <SPAN style="mso-bidi-font-size: 10.0pt"> (Periodic Box) , <o:p></o:p></SPAN>
<SPAN style="mso-bidi-font-size: 10.0pt">Restraints ()<o:p></o:p></SPAN> <SPAN style="mso-bidi-font-size: 10.0pt"> (Restraints) ( ) 1, 2, 3 4 . , .<o:p></o:p></SPAN>
Set velocity<o:p></o:p> ( )<o:p></o:p> <SPAN style="mso-bidi-font-size: 10.0pt"> (Set Velocity). , . - .<o:p></o:p></SPAN>
<SPAN style="mso-bidi-font-size: 10.0pt"> (Network)<o:p></o:p></SPAN> <SPAN style="mso-bidi-font-size: 10.0pt"> (Network) -, </SPAN><o:p></o:p>
<SPAN style="mso-bidi-font-size: 10.0pt">Select paprameter set<o:p></o:p></SPAN><SPAN style="mso-bidi-font-size: 10.0pt">( )<o:p></o:p></SPAN> <SPAN style="mso-bidi-font-size: 10.0pt"> </SPAN><o:p></o:p>
<SPAN lang=EN-US style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US">Compile parameter file <o:p></o:p></SPAN><SPAN lang=EN-US style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US">(</SPAN><SPAN style="mso-bidi-font-size: 10.0pt"></SPAN><SPAN style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US"> </SPAN><SPAN style="mso-bidi-font-size: 10.0pt"></SPAN><SPAN style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US"> </SPAN><SPAN style="mso-bidi-font-size: 10.0pt"></SPAN><SPAN lang=EN-US style="mso-bidi-font-size: 10.0pt; mso-ansi-language: EN-US">)<o:p></o:p></SPAN> <SPAN style="mso-bidi-font-size: 10.0pt"> , HyperChem<o:p></o:p></SPAN>
<SPAN style="mso-bidi-font-size: 10.0pt">Reaction map<o:p></o:p></SPAN> <SPAN style="mso-bidi-font-size: 10.0pt">( )</SPAN><o:p></o:p> <SPAN style="mso-bidi-font-size: 10.0pt"> , .. . , </SPAN><o:p></o:p> </TBODY>

<SPAN style="FONT-SIZE: 16pt; mso-bidi-font-size: 13.5pt">

6.1.<o:p></o:p></SPAN><SPAN style="FONT-SIZE: 16pt; COLOR: #993300; mso-bidi-font-size: 13.5pt"> ()<o:p></o:p></SPAN>

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<SPAN style="COLOR: blue">Setup</SPAN> , , , - ( - (ab initio)).

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