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"devtools/packaging/vscode:/vscode.git/clone" did not exist on "4e6063d8924f0a0a229d9f51caa7260d71187dc1"
Commit 7b5344db authored by Peter Eastman's avatar Peter Eastman
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Bug fix to the previous commit

parent 8ec95df6
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Inline Side-by-side
Showing with 73 additions and 0 deletions
wrappers/python/simtk/openmm/app/data/amber10_obc.xml
View file @ 7b5344db
...@@ -2,6 +2,7 @@ ...@@ -2,6 +2,7 @@
<GBSAOBCForce> <GBSAOBCForce>
<Atom type="0" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="0" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="1" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="1" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="2" charge="0.0337" radius="0.19" scale="0.72"/>
<Atom type="3" charge="0.0823" radius="0.125" scale="0.85"/> <Atom type="3" charge="0.0823" radius="0.125" scale="0.85"/>
<Atom type="4" charge="-0.1825" radius="0.19" scale="0.72"/> <Atom type="4" charge="-0.1825" radius="0.19" scale="0.72"/>
<Atom type="5" charge="0.0603" radius="0.125" scale="0.85"/> <Atom type="5" charge="0.0603" radius="0.125" scale="0.85"/>
...@@ -9,6 +10,7 @@ ...@@ -9,6 +10,7 @@
<Atom type="7" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="7" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="8" charge="-0.3479" radius="0.1706" scale="0.79"/> <Atom type="8" charge="-0.3479" radius="0.1706" scale="0.79"/>
<Atom type="9" charge="0.2747" radius="0.115" scale="0.85"/> <Atom type="9" charge="0.2747" radius="0.115" scale="0.85"/>
<Atom type="10" charge="-0.2637" radius="0.19" scale="0.72"/>
<Atom type="11" charge="0.156" radius="0.125" scale="0.85"/> <Atom type="11" charge="0.156" radius="0.125" scale="0.85"/>
<Atom type="12" charge="-0.0007" radius="0.19" scale="0.72"/> <Atom type="12" charge="-0.0007" radius="0.19" scale="0.72"/>
<Atom type="13" charge="0.0327" radius="0.125" scale="0.85"/> <Atom type="13" charge="0.0327" radius="0.125" scale="0.85"/>
...@@ -27,6 +29,7 @@ ...@@ -27,6 +29,7 @@
<Atom type="26" charge="-0.5894" radius="0.148" scale="0.85"/> <Atom type="26" charge="-0.5894" radius="0.148" scale="0.85"/>
<Atom type="27" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="27" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="28" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="28" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="29" charge="0.0341" radius="0.19" scale="0.72"/>
<Atom type="30" charge="0.0864" radius="0.125" scale="0.85"/> <Atom type="30" charge="0.0864" radius="0.125" scale="0.85"/>
<Atom type="31" charge="-0.0316" radius="0.19" scale="0.72"/> <Atom type="31" charge="-0.0316" radius="0.19" scale="0.72"/>
<Atom type="32" charge="0.0488" radius="0.125" scale="0.85"/> <Atom type="32" charge="0.0488" radius="0.125" scale="0.85"/>
...@@ -38,6 +41,7 @@ ...@@ -38,6 +41,7 @@
<Atom type="38" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="38" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="39" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="39" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="40" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="40" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="41" charge="0.0143" radius="0.19" scale="0.72"/>
<Atom type="42" charge="0.1048" radius="0.125" scale="0.85"/> <Atom type="42" charge="0.1048" radius="0.125" scale="0.85"/>
<Atom type="43" charge="-0.2041" radius="0.19" scale="0.72"/> <Atom type="43" charge="-0.2041" radius="0.19" scale="0.72"/>
<Atom type="44" charge="0.0797" radius="0.125" scale="0.85"/> <Atom type="44" charge="0.0797" radius="0.125" scale="0.85"/>
...@@ -49,6 +53,7 @@ ...@@ -49,6 +53,7 @@
<Atom type="50" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="50" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="51" charge="-0.5163" radius="0.1706" scale="0.79"/> <Atom type="51" charge="-0.5163" radius="0.1706" scale="0.79"/>
<Atom type="52" charge="0.2936" radius="0.115" scale="0.85"/> <Atom type="52" charge="0.2936" radius="0.115" scale="0.85"/>
<Atom type="53" charge="0.0381" radius="0.19" scale="0.72"/>
<Atom type="54" charge="0.088" radius="0.125" scale="0.85"/> <Atom type="54" charge="0.088" radius="0.125" scale="0.85"/>
<Atom type="55" charge="-0.0303" radius="0.19" scale="0.72"/> <Atom type="55" charge="-0.0303" radius="0.19" scale="0.72"/>
<Atom type="56" charge="-0.0122" radius="0.125" scale="0.85"/> <Atom type="56" charge="-0.0122" radius="0.125" scale="0.85"/>
...@@ -59,6 +64,7 @@ ...@@ -59,6 +64,7 @@
<Atom type="61" charge="-0.5819" radius="0.148" scale="0.85"/> <Atom type="61" charge="-0.5819" radius="0.148" scale="0.85"/>
<Atom type="62" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="62" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="63" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="63" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="64" charge="-0.0351" radius="0.19" scale="0.72"/>
<Atom type="65" charge="0.0508" radius="0.125" scale="0.85"/> <Atom type="65" charge="0.0508" radius="0.125" scale="0.85"/>
<Atom type="66" charge="-0.2413" radius="0.19" scale="0.72"/> <Atom type="66" charge="-0.2413" radius="0.19" scale="0.72"/>
<Atom type="67" charge="0.1122" radius="0.125" scale="0.85"/> <Atom type="67" charge="0.1122" radius="0.125" scale="0.85"/>
...@@ -67,6 +73,7 @@ ...@@ -67,6 +73,7 @@
<Atom type="70" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="70" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="71" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="71" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="72" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="72" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="73" charge="0.0213" radius="0.19" scale="0.72"/>
<Atom type="74" charge="0.1124" radius="0.125" scale="0.85"/> <Atom type="74" charge="0.1124" radius="0.125" scale="0.85"/>
<Atom type="75" charge="-0.1231" radius="0.19" scale="0.72"/> <Atom type="75" charge="-0.1231" radius="0.19" scale="0.72"/>
<Atom type="76" charge="0.1112" radius="0.125" scale="0.85"/> <Atom type="76" charge="0.1112" radius="0.125" scale="0.85"/>
...@@ -76,6 +83,7 @@ ...@@ -76,6 +83,7 @@
<Atom type="80" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="80" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="81" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="81" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="82" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="82" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="83" charge="0.0429" radius="0.19" scale="0.72"/>
<Atom type="84" charge="0.0766" radius="0.125" scale="0.85"/> <Atom type="84" charge="0.0766" radius="0.125" scale="0.85"/>
<Atom type="85" charge="-0.079" radius="0.19" scale="0.72"/> <Atom type="85" charge="-0.079" radius="0.19" scale="0.72"/>
<Atom type="86" charge="0.091" radius="0.125" scale="0.85"/> <Atom type="86" charge="0.091" radius="0.125" scale="0.85"/>
...@@ -84,6 +92,7 @@ ...@@ -84,6 +92,7 @@
<Atom type="89" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="89" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="90" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="90" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="91" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="91" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="92" charge="0.0145" radius="0.19" scale="0.72"/>
<Atom type="93" charge="0.0779" radius="0.125" scale="0.85"/> <Atom type="93" charge="0.0779" radius="0.125" scale="0.85"/>
<Atom type="94" charge="-0.0071" radius="0.19" scale="0.72"/> <Atom type="94" charge="-0.0071" radius="0.19" scale="0.72"/>
<Atom type="95" charge="0.0256" radius="0.125" scale="0.85"/> <Atom type="95" charge="0.0256" radius="0.125" scale="0.85"/>
...@@ -97,6 +106,7 @@ ...@@ -97,6 +106,7 @@
<Atom type="103" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="103" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="104" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="104" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="105" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="105" charge="0.2719" radius="0.115" scale="0.85"/>
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<Atom type="107" charge="0.085" radius="0.125" scale="0.85"/> <Atom type="107" charge="0.085" radius="0.125" scale="0.85"/>
<Atom type="108" charge="-0.0036" radius="0.19" scale="0.72"/> <Atom type="108" charge="-0.0036" radius="0.19" scale="0.72"/>
<Atom type="109" charge="0.0171" radius="0.125" scale="0.85"/> <Atom type="109" charge="0.0171" radius="0.125" scale="0.85"/>
...@@ -110,6 +120,7 @@ ...@@ -110,6 +120,7 @@
<Atom type="117" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="117" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="118" charge="-0.5163" radius="0.1706" scale="0.79"/> <Atom type="118" charge="-0.5163" radius="0.1706" scale="0.79"/>
<Atom type="119" charge="0.2936" radius="0.115" scale="0.85"/> <Atom type="119" charge="0.2936" radius="0.115" scale="0.85"/>
<Atom type="120" charge="0.0397" radius="0.19" scale="0.72"/>
<Atom type="121" charge="0.1105" radius="0.125" scale="0.85"/> <Atom type="121" charge="0.1105" radius="0.125" scale="0.85"/>
<Atom type="122" charge="0.056" radius="0.19" scale="0.72"/> <Atom type="122" charge="0.056" radius="0.19" scale="0.72"/>
<Atom type="123" charge="-0.0173" radius="0.125" scale="0.85"/> <Atom type="123" charge="-0.0173" radius="0.125" scale="0.85"/>
...@@ -122,11 +133,13 @@ ...@@ -122,11 +133,13 @@
<Atom type="130" charge="-0.5819" radius="0.148" scale="0.85"/> <Atom type="130" charge="-0.5819" radius="0.148" scale="0.85"/>
<Atom type="131" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="131" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="132" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="132" charge="0.2719" radius="0.115" scale="0.85"/>
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<Atom type="135" charge="0.5973" radius="0.1875" scale="0.72"/> <Atom type="135" charge="0.5973" radius="0.1875" scale="0.72"/>
<Atom type="136" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="136" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="137" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="137" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="138" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="138" charge="0.2719" radius="0.115" scale="0.85"/>
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...@@ -142,6 +155,7 @@ ...@@ -142,6 +155,7 @@
<Atom type="152" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="152" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="153" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="153" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="154" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="154" charge="0.2719" radius="0.115" scale="0.85"/>
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...@@ -157,6 +171,7 @@ ...@@ -157,6 +171,7 @@
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<Atom type="169" charge="-0.3479" radius="0.1706" scale="0.79"/> <Atom type="169" charge="-0.3479" radius="0.1706" scale="0.79"/>
<Atom type="170" charge="0.2747" radius="0.115" scale="0.85"/> <Atom type="170" charge="0.2747" radius="0.115" scale="0.85"/>
<Atom type="171" charge="-0.1354" radius="0.19" scale="0.72"/>
<Atom type="172" charge="0.1212" radius="0.125" scale="0.85"/> <Atom type="172" charge="0.1212" radius="0.125" scale="0.85"/>
<Atom type="173" charge="-0.0414" radius="0.19" scale="0.72"/> <Atom type="173" charge="-0.0414" radius="0.19" scale="0.72"/>
<Atom type="174" charge="0.081" radius="0.125" scale="0.85"/> <Atom type="174" charge="0.081" radius="0.125" scale="0.85"/>
...@@ -173,6 +188,7 @@ ...@@ -173,6 +188,7 @@
<Atom type="185" charge="-0.5894" radius="0.148" scale="0.85"/> <Atom type="185" charge="-0.5894" radius="0.148" scale="0.85"/>
<Atom type="186" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="186" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="187" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="187" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="188" charge="-0.0597" radius="0.19" scale="0.72"/>
<Atom type="189" charge="0.0869" radius="0.125" scale="0.85"/> <Atom type="189" charge="0.0869" radius="0.125" scale="0.85"/>
<Atom type="190" charge="0.1303" radius="0.19" scale="0.72"/> <Atom type="190" charge="0.1303" radius="0.19" scale="0.72"/>
<Atom type="191" charge="0.0187" radius="0.125" scale="0.85"/> <Atom type="191" charge="0.0187" radius="0.125" scale="0.85"/>
...@@ -186,6 +202,7 @@ ...@@ -186,6 +202,7 @@
<Atom type="199" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="199" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="200" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="200" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="201" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="201" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="202" charge="-0.0518" radius="0.19" scale="0.72"/>
<Atom type="203" charge="0.0922" radius="0.125" scale="0.85"/> <Atom type="203" charge="0.0922" radius="0.125" scale="0.85"/>
<Atom type="204" charge="-0.1102" radius="0.19" scale="0.72"/> <Atom type="204" charge="-0.1102" radius="0.19" scale="0.72"/>
<Atom type="205" charge="0.0457" radius="0.125" scale="0.85"/> <Atom type="205" charge="0.0457" radius="0.125" scale="0.85"/>
...@@ -199,6 +216,7 @@ ...@@ -199,6 +216,7 @@
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<Atom type="214" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="214" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="215" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="215" charge="0.2719" radius="0.115" scale="0.85"/>
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<Atom type="217" charge="0.0994" radius="0.125" scale="0.85"/> <Atom type="217" charge="0.0994" radius="0.125" scale="0.85"/>
<Atom type="218" charge="-0.04845" radius="0.19" scale="0.72"/> <Atom type="218" charge="-0.04845" radius="0.19" scale="0.72"/>
<Atom type="219" charge="0.034" radius="0.125" scale="0.85"/> <Atom type="219" charge="0.034" radius="0.125" scale="0.85"/>
...@@ -214,6 +232,7 @@ ...@@ -214,6 +232,7 @@
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<Atom type="230" charge="-0.3479" radius="0.1706" scale="0.79"/> <Atom type="230" charge="-0.3479" radius="0.1706" scale="0.79"/>
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<Atom type="233" charge="0.1426" radius="0.125" scale="0.85"/> <Atom type="233" charge="0.1426" radius="0.125" scale="0.85"/>
<Atom type="234" charge="-0.0094" radius="0.19" scale="0.72"/> <Atom type="234" charge="-0.0094" radius="0.19" scale="0.72"/>
<Atom type="235" charge="0.0362" radius="0.125" scale="0.85"/> <Atom type="235" charge="0.0362" radius="0.125" scale="0.85"/>
...@@ -229,6 +248,7 @@ ...@@ -229,6 +248,7 @@
<Atom type="245" charge="-0.5894" radius="0.148" scale="0.85"/> <Atom type="245" charge="-0.5894" radius="0.148" scale="0.85"/>
<Atom type="246" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="246" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="247" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="247" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="248" charge="-0.0237" radius="0.19" scale="0.72"/>
<Atom type="249" charge="0.088" radius="0.125" scale="0.85"/> <Atom type="249" charge="0.088" radius="0.125" scale="0.85"/>
<Atom type="250" charge="0.0342" radius="0.19" scale="0.72"/> <Atom type="250" charge="0.0342" radius="0.19" scale="0.72"/>
<Atom type="251" charge="0.0241" radius="0.125" scale="0.85"/> <Atom type="251" charge="0.0241" radius="0.125" scale="0.85"/>
...@@ -241,6 +261,7 @@ ...@@ -241,6 +261,7 @@
<Atom type="258" charge="-0.5679" radius="0.148" scale="0.85"/> <Atom type="258" charge="-0.5679" radius="0.148" scale="0.85"/>
<Atom type="259" charge="-0.4157" radius="0.1706" scale="0.79"/> <Atom type="259" charge="-0.4157" radius="0.1706" scale="0.79"/>
<Atom type="260" charge="0.2719" radius="0.115" scale="0.85"/> <Atom type="260" charge="0.2719" radius="0.115" scale="0.85"/>
<Atom type="261" charge="-0.0024" radius="0.19" scale="0.72"/>
<Atom type="262" charge="0.0978" radius="0.125" scale="0.85"/> <Atom type="262" charge="0.0978" radius="0.125" scale="0.85"/>
<Atom type="263" charge="-0.0343" radius="0.19" scale="0.72"/> <Atom type="263" charge="-0.0343" radius="0.19" scale="0.72"/>
<Atom type="264" charge="0.0295" radius="0.125" scale="0.85"/> <Atom type="264" charge="0.0295" radius="0.125" scale="0.85"/>
...@@ -264,11 +285,13 @@ ...@@ -264,11 +285,13 @@
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...@@ -818,6 +881,7 @@ ...@@ -818,6 +881,7 @@
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...@@ -846,6 +911,7 @@ ...@@ -846,6 +911,7 @@
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...@@ -858,6 +924,7 @@ ...@@ -858,6 +924,7 @@
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...@@ -882,11 +949,13 @@ ...@@ -882,11 +949,13 @@
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...@@ -896,6 +965,7 @@ ...@@ -896,6 +965,7 @@
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...@@ -907,6 +977,7 @@ ...@@ -907,6 +977,7 @@
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<Atom type="979" charge="0.0543" radius="0.19" scale="0.72"/> <Atom type="979" charge="0.0543" radius="0.19" scale="0.72"/>
<Atom type="980" charge="0.0222" radius="0.125" scale="0.85"/> <Atom type="980" charge="0.0222" radius="0.125" scale="0.85"/>
...@@ -929,6 +1000,7 @@ ...@@ -929,6 +1000,7 @@
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...@@ -948,6 +1020,7 @@ ...@@ -948,6 +1020,7 @@
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<Atom type="1018" charge="0.0577" radius="0.1625" scale="0.79"/> <Atom type="1018" charge="0.0577" radius="0.1625" scale="0.79"/>
<Atom type="1019" charge="0.2272" radius="0.115" scale="0.85"/> <Atom type="1019" charge="0.2272" radius="0.115" scale="0.85"/>
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<Atom type="1021" charge="0.1093" radius="0.125" scale="0.85"/> <Atom type="1021" charge="0.1093" radius="0.125" scale="0.85"/>
<Atom type="1022" charge="0.3196" radius="0.19" scale="0.72"/> <Atom type="1022" charge="0.3196" radius="0.19" scale="0.72"/>
<Atom type="1023" charge="-0.0221" radius="0.125" scale="0.85"/> <Atom type="1023" charge="-0.0221" radius="0.125" scale="0.85"/>
......
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