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elba.xml
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elba.xml
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<elba units="lammps">
<mol resname="SOL" mappingff="charmm">
<beads n="1">
<bead name="w" type="1">
<mapping>oh2</mapping>
</bead>
</beads>
</mol>
<mol resname="POPC" mappingff="charmm">
<beads n="14">
<bead name="n" type="2">
<mapping>n</mapping>
<chargegroup>n c12 c13 c14 c15</chargegroup>
</bead>
<bead name="p" type="3">
<mapping>p</mapping>
<chargegroup>p o11 o12 o13 o14 c11 c1</chargegroup>
</bead>
<bead name="g" type="4">
<mapping>o11 c1 c2 c3 o21 o31</mapping>
</bead>
<bead name="e1" type="5">
<mapping>c21 o22 c22 c23</mapping>
</bead>
<bead name="t1a" type="6">
<mapping>c24 c25 c26</mapping>
</bead>
<bead name="t2a" type="6">
<mapping>c27 c28 c29</mapping>
</bead>
<bead name="t3a" type="6">
<mapping>c210 c211 c212</mapping>
</bead>
<bead name="t4a" type="6">
<mapping>c213 c214 c215</mapping>
</bead>
<bead name="t5a" type="6">
<mapping>c216 c217 c218</mapping>
</bead>
<bead name="e2" type="5">
<mapping>c31 o32 c32 c33</mapping>
</bead>
<bead name="t1b" type="6">
<mapping>c34 c35 c36</mapping>
</bead>
<bead name="t2b" type="6">
<mapping>c37 c38 c39</mapping>
</bead>
<bead name="t3b" type="6">
<mapping>c310 c311 c312</mapping>
</bead>
<bead name="t4b" type="6">
<mapping>c313 c314 c315</mapping>
</bead>
</beads>
<connectivity bonds="13" angles="12" dipolerests="3">
<bond type="1">n p</bond>
<bond type="2">p g</bond>
<bond type="3">g e1</bond>
<bond type="3">g e2</bond>
<bond type="4">e1 t1a</bond>
<bond type="4">e2 t1b</bond>
<bond type="5">t1a t2a</bond>
<bond type="5">t2a t3a</bond>
<bond type="5">t3a t4a</bond>
<bond type="5">t4a t5a</bond>
<bond type="5">t1b t2b</bond>
<bond type="5">t2b t3b</bond>
<bond type="5">t3b t4b</bond>
<angle type="1">n p g</angle>
<angle type="2">p g e1</angle>
<angle type="2">p g e2</angle>
<angle type="3">g e1 t1a</angle>
<angle type="3">e1 t1a t2a</angle>
<angle type="4">t1a t2a t3a</angle>
<angle type="3">t2a t3a t4a</angle>
<angle type="3">t3a t4a t5a</angle>
<angle type="3">g e2 t1b</angle>
<angle type="3">e2 t1b t2b</angle>
<angle type="3">t1b t2b t3b</angle>
<angle type="3">t2b t3b t4b</angle>
<dipolerest type="5">g p</dipolerest>
<dipolerest type="5">e1 t1a</dipolerest>
<dipolerest type="5">e2 t1b</dipolerest>
</connectivity>
</mol>
<beadtype id="1" charge="0.0" dipole="0.541" radius="3.0" density="2.7" epsilon="0.550" sigma="3.050"/>
<beadtype id="2" charge="0.7" dipole="0.0" radius="5.4" density="1.1" epsilon="1.434" sigma="5.400"/>
<beadtype id="3" charge="-0.7" dipole="0.0" radius="5.2" density="1.2" epsilon="1.434" sigma="5.200"/>
<beadtype id="4" charge="0.0" dipole="0.333" radius="4.6" density="1.2" epsilon="0.956" sigma="4.600"/>
<beadtype id="5" charge="0.0" dipole="0.416" radius="4.6" density="1.2" epsilon="0.956" sigma="4.600"/>
<beadtype id="6" charge="0.0" dipole="0.0" radius="4.5" density="0.9" epsilon="0.837" sigma="4.500"/>
<bondtype id="1" k="1.506" kf="1" r0="4.770"/>
<bondtype id="2" k="1.506" kf="1" r0="4.410"/>
<bondtype id="3" k="1.506" kf="1" r0="4.140"/>
<bondtype id="4" k="1.506" kf="1" r0="4.095"/>
<bondtype id="5" k="1.506" kf="1" r0="4.050"/>
<angletype id="1" k="3.585" kf="1" theta0="115.0"/>
<angletype id="2" k="3.585" kf="1" theta0="90.0"/>
<angletype id="3" k="3.585" kf="1" theta0="180.0"/>
<angletype id="4" k="3.585" kf="1" theta0="120.0"/>
<dipoletype id="5" k="1.195" kf="1" gamma0="0.0"/>
</elba>