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BCN4_OPLSAA.itp
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BCN4_OPLSAA.itp
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; Tetracyanoborate anion [TCB]
;
; Ionic liquid OPLS-AA force field
;T. Koller, J. Ramos, N.M. Garrido, A.P. Froba and I. G. Economou, Development of a United-Atom Force field for 1-Ethyl-3-methylimidazolium Tetracyanoborate Ionic Liquid, Molecular Physics, 2012, 110, nos 11-12, 1115-1126
[ moleculetype ]
; name nrexcl
TCB 3
[ atoms ]
; nr type resnr residu atom cgnr charge mass
1 B 1 TCB B 1 0.4200 10.811
2 CN 1 TCB CN 1 0.1550 12.011
3 CN 1 TCB CN 1 0.1550 12.011
4 CN 1 TCB CN 1 0.1550 12.011
5 CN 1 TCB CN 1 0.1550 12.011
6 NC 1 TCB NC 1 -0.510 14.007
7 NC 1 TCB NC 1 -0.510 14.007
8 NC 1 TCB NC 1 -0.510 14.007
9 NC 1 TCB NC 1 -0.510 14.007
[ bonds ]
; ai aj funct c0(nm) c1(kJ mol-1 nm-2); alternative c0 and c1
1 2 1 0.1572 29288 ; B-CN
1 3 1 0.1572 29288 ; B-CN
1 4 1 0.1572 29288 ; B-CN
1 5 1 0.1572 29288 ; B-CN
2 6 1 0.1157 54392 ; 0.1150 502.08 CN-NC
3 7 1 0.1157 54392 ; 0.1150 502.08 CN-NC
4 8 1 0.1157 54392 ; 0.1150 502.08 CN-NC
5 9 1 0.1157 54392 ; 0.1150 502.08 CN-NC
[ angles ]
; ai aj ak funct c0(deg) c1(kJ mol-1 rad-2)
1 2 6 1 180.0 418.0 ; B-CN-NC
1 5 9 1 180.0 418.0 ; B-CN-NC
1 4 8 1 180.0 418.0 ; B-CN-NC
1 3 7 1 180.0 418.0 ; B-CN-NC
2 1 5 1 109.47 418.0 ; CN-B-CN
2 1 4 1 109.47 418.0 ; CN-B-CN
2 1 3 1 109.47 418.0 ; CN-B-CN
3 1 5 1 109.47 418.0 ; CN-B-CN
3 1 4 1 109.47 418.0 ; CN-B-CN
4 1 5 1 109.47 418.0 ; CN-B-CN