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Agilio Padua
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Added benzylimidazolium
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‎benzc1im.zmat‎

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benzc1im+
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1 NA
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2 CR 1 1.315
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3 NA 2 1.315 1 109.8
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4 CW 3 1.378 2 108.0 1 0.0
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5 CW 4 1.341 3 107.1 2 0.0
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6 C1 1 1.466 5 125.6 4 180.0
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7 HCR 2 1.08 1 125.1 3 180.0
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8 C1T 3 1.529 2 120.0 1 180.0
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9 HCW 4 1.08 3 126.5 2 180.0
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10 HCW 5 1.08 4 126.5 3 180.0
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11 H1 6 1.09 1 109.5 5 60.0
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12 H1 6 1.09 1 109.5 5 180.0
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13 H1 6 1.09 1 109.5 5 300.0
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14 H1 8 1.09 3 109.5 2 30.0
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15 H1 8 1.09 3 109.5 2 150.0
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16 CAT 8 1.51 3 109.5 2 270.0
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17 CAO 16 1.40 8 120.0 3 180.0
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18 CAM 17 1.40 16 120.0 8 180.0
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19 CAP 18 1.40 17 120.0 16 0.0
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20 CAM 19 1.40 18 120.0 17 0.0
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21 CAO 20 1.40 19 120.0 18 0.0
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22 HAT 17 1.08 16 120.0 8 0.0
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23 HAT 18 1.08 17 120.0 16 180.0
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24 HAT 19 1.08 18 120.0 17 180.0
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25 HAT 20 1.08 19 120.0 18 180.0
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26 HAT 21 1.08 20 120.0 19 180.0
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connect 5 1
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connect 21 16
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il.ff

‎il.ff‎

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# il.ff, version 2015/04/08
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# il.ff, version 2015/04/16
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# Molecular force field for ionic liquids
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# Agilio Padua, J.N. Canongia Lopes
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# contributors: K. Shimizu, A. Podgorsek, F. Hammami, L. Gontrani, M. Mishra
@@ -28,6 +28,16 @@ NA NA 14.007 0.15 lj 3.25 0.71128
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CRM CR 12.011 0.19 lj 3.55 0.29288
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NAM NA 14.007 0.04 lj 3.25 0.71128
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CCR CT 12.011 -0.26 lj 3.50 0.27614
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# benzylimidazolium JPCB117(2013)7416 (OPLS-AA benzyl ok)
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C1T CT 12.011 0.039 lj 3.50 0.27614
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# toluene JACS 118(1996)11217, JCC 25(2004)1322
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CAP CA 12.011 -0.154 lj 3.55 0.29288
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CAM CA 12.011 -0.145 lj 3.55 0.29288
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CAO CA 12.011 -0.147 lj 3.55 0.29288
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CAT CA 12.011 -0.081 lj 3.55 0.29288
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# CTT CT 12.011 -0.197 lj 3.50 0.27614
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HAT HA 1.008 0.148 lj 2.42 0.12552
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HT HC 1.008 0.092 lj 2.42 0.12552
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# imidazolium fluoroalkyl JPCB114:3592(2010)
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# fluoroalkyl OPLS-AA JPCA105:4118(2001)
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C1H CT 12.011 -0.05 lj 3.50 0.27614
@@ -96,6 +106,11 @@ BONDS
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# alkanes OPLS-AA JACS118(1996)11225, JPC100(1996)18010
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HC CT cons 1.090 2845.0
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CT CT harm 1.529 2242.0
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# aromatics AMBER JACS 117(1995)5179
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CA CA harm 1.400 3924.6
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CA HA cons 1.080 3071.1
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# toluene AMBER JACS 117(1995)5179
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CA CT harm 1.510 2652.7
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# dialkylimidazolium JPCB108(2004)2038
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CR HA cons 1.080 2845.0
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CW HA cons 1.080 2845.0
@@ -146,7 +161,13 @@ ANGLES
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# alkyl OPLS-AA JACS118(1996)11225, JPC100(1996)18010
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CT CT CT harm 112.7 488.3
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CT CT HC harm 110.7 313.8
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HC CT HC harm 107.8 276.1
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HC CT HC harm 107.8 276.1
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# aromatics AMBER JACS 117(1995)5179
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CA CA HA harm 120.0 292.9
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CA CA CA harm 120.0 527.2
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# toluene AMBER JACS 117(1995)5179
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CA CA CT harm 120.0 585.8
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CA CT HC harm 109.5 418.4
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# dialkylimidazolium JPCB108(2004)2038
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CW NA CR harm 108.0 585.8
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CW NA CT harm 125.6 585.8
@@ -161,6 +182,8 @@ NA CT CT harm 112.7 488.3
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# dialkylimethylmidazolium JPCB112(2008)5039
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CT CR NA harm 125.8 585.8
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CR CT HC harm 110.7 313.8
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# benzylimidazolium AMBER
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NA CT CA harm 111.2 669.4
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# fluoroalkyl JPCA105(2001)4118, JPCA106(2002)10116
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HC CT CF harm 110.7 313.8
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F CF CT harm 109.5 418.4
@@ -222,6 +245,14 @@ DIHEDRALS
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HC CT CT HC opls 0.0000 0.0000 1.2552 0.0000
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CT CT CT HC opls 0.0000 0.0000 1.2552 0.0000
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CT CT CT CT opls 5.4392 -0.2092 0.8368 0.0000
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# aromatics AMBER JACS 117(1995)5179
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CA CA CA CA opls 0.0000 30.3340 0.0000 0.0000
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CA CA CA HA opls 0.0000 30.3340 0.0000 0.0000
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HA CA CA HA opls 0.0000 30.3340 0.0000 0.0000
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# toluene AMBER JACS 117: 5179 (1995)
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CT CA CA CA opls 0.0000 30.3340 0.0000 0.0000
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CT CA CA HA opls 0.0000 30.3340 0.0000 0.0000
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# CA CA CT HC opls 0.0000 0.0000 0.0000 0.0000
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# dialkylimidazolium JPCB108(2004)2038
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CW NA CR NA opls 0.0000 19.4600 0.0000 0.0000
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CW NA CR HA opls 0.0000 19.4600 0.0000 0.0000
@@ -244,6 +275,9 @@ NA CT CT HC opls 0.0000 0.0000 0.3670 0.0000
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CW NA CR CT opls 0.0000 19.4600 0.0000 0.0000
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CT NA CR CT opls 0.0000 19.4600 0.0000 0.0000
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NA CR CT HC opls 0.0000 0.0000 0.0000 0.0000
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# benzylimidazolium AMBER wildcards
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# NA CT CA CA opls 0.0000 0.0000 0.0000 0.0000
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# CA CT NA CR opls 0.0000 0.0000 0.0000 0.0000
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# fluoroalkyl JPCA105(2001)4118 JPCA106(2002)10116
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F CF CT HC opls 0.0000 0.0000 1.2134 0.0000
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F CF CT CT opls 0.0000 0.0000 1.9372 0.0000
@@ -302,6 +336,9 @@ SO CT CT HC opls 0.0000 0.0000 1.3797 0.0000
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SO CT CT CT opls -16.1000 -2.0046 0.7674 0.0000
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IMPROPER
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# improper C aromatics AMBER JACS 117(1995)5179
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CA CA CA HA opls 0.0000 9.2048 0.0000 0.0000
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CA CA CA CT opls 0.0000 9.2048 0.0000 0.0000
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# improper imidazolium ring AMBER JACS117(1995)5179
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CR CW NA CT opls 0.0000 8.3700 0.0000 0.0000
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CR CW NA HA opls 0.0000 8.3700 0.0000 0.0000

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