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foyer/forcefields/trappe-ua.xml

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -120,10 +120,10 @@
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<!-- acrylate C-[O]-C(=O) (same as ester) -->
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<Angle class1="CHx" type2="O_acryl_sp3" type3="C_acryl" angle="2.00713" k="519.65374"/>
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<!-- acrylate O=[C]-O (same as carboxylic acid) -->
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<Angle type1="O_acryl_sp2" type2="C_acryl" type3="O_acryl_sp3" angle="2.14675" k="335.07273"/>
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<Angle type1="O_acryl_sp2" type2="C_acryl" type3="O_acryl_sp3" angle="2.18166" k="519.65374"/>
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<!-- acrylate O=[C]-C -->
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<Angle type1="O_acryl_sp2" type2="C_acryl" type3="CH_sp2-Csp2" angle="2.19911" k="335.07273"/>
126-
<Angle type1="O_acryl_sp2" type2="C_acryl" type3="C_sp2-Csp2" angle="2.19911" k="335.07273"/>
125+
<Angle type1="O_acryl_sp2" type2="C_acryl" type3="CH_sp2-Csp2" angle="2.18166" k="519.65374"/>
126+
<Angle type1="O_acryl_sp2" type2="C_acryl" type3="C_sp2-Csp2" angle="2.18166" k="519.65374"/>
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<!-- acrylate C=C-C(=O) -->
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<Angle class1="CHx_sp2" type2="CH_sp2-Csp2" type3="C_acryl" angle="2.08916" k="585.50426"/>
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<Angle class1="CHx_sp2" type2="C_sp2-Csp2" type3="C_acryl" angle="2.08916" k="585.50426"/>

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