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‎Examples/BlockPocket/AllData/System_0/Component_0.data‎

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‎Examples/BlockPocket/AllData/System_0/Component_1.data‎

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BLOCKPOCKET_COMPARISON.md renamed to Examples/BlockPocket/BLOCKPOCKET_COMPARISON.md

File renamed without changes.

‎Examples/BlockPocket/CO2.def‎

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# critical constants: Temperature [T], Pressure [Pa], and Acentric factor [-]
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304.1282
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7377300.0
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0.22394
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#Number Of Atoms
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3
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# Number of groups
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1
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# CO2-group
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rigid
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# number of atoms
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3
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# atomic positions
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0 O_co2 0.0 0.0 1.149
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1 C_co2 0.0 0.0 0.0
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2 O_co2 0.0 0.0 -1.149
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# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
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0 2 0 0 0 0 0 0 0 0 0 0 0 0 0
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# Bond stretch: atom n1-n2, type, parameters
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0 1 RIGID_BOND
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1 2 RIGID_BOND
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# Number of config moves
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0

‎Examples/BlockPocket/FirstBead/Energy.data‎

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PosA PosB TypeA TypeB E

‎Examples/BlockPocket/LTA.block‎

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31
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0.008414 0.618798 23.109619 3.075180
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23.466280 23.357084 0.909701 2.348650
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0.443309 0.391223 1.785033 2.820690
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12.076787 23.838117 24.031168 3.338710
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13.766957 1.415502 1.494879 1.533470
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1.281422 13.114997 0.634123 2.616260
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23.455599 12.373338 23.750799 3.008210
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1.422235 10.811959 23.224414 1.685560
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0.705058 10.576501 0.948491 2.209180
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11.966609 12.804696 1.184020 3.024230
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13.109816 11.503747 23.190528 2.399070
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10.702886 10.859891 23.345421 1.748890
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10.852107 13.621346 22.989201 1.637860
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13.867043 13.840303 23.403763 1.659840
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24.127326 1.985795 12.658495 2.741330
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22.632589 24.215331 12.587777 2.840870
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1.503117 23.851941 12.712394 2.753640
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24.453391 0.253882 10.262394 3.022960
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11.446976 0.139298 13.251892 3.129680
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13.868197 0.994743 11.414883 2.156770
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13.636742 23.289190 10.979768 1.927660
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12.225419 0.004085 10.058293 1.452530
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23.049189 13.707731 11.564030 2.146960
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1.360011 12.847274 10.883955 2.289790
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24.289831 12.442583 14.343926 2.984880
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24.340242 10.758528 11.061807 2.543800
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11.213507 12.689189 11.913276 3.132000
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13.577933 11.058295 13.290025 2.156590
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13.743581 10.938565 10.794206 1.662600
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13.790211 13.499209 13.725410 1.684000
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13.877602 13.826208 10.693211 1.200000

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