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PF6_OPLSAA.itp
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PF6_OPLSAA.itp
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;
; Note: the OPLS-AA atom types
; from https://github.com/agiliopadua/ilff
; J.N. Canongia Lopes, J. Deschamps, A.A.H. Pádua, Modeling Ionic Liquids Using a Systematic All-Atom Force Field, J. Phys. Chem. B. 108 (2004) 2038–2047.
;
; CHARGES from:
; S.V. Sambasivarao, O. Acevedo, Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids, Journal of Chemical Theory and Computation. 5 (2009) 1038–1050.
;
[ moleculetype ]
; name nrexcl
PF 3
[ atoms ]
; nr type resnr residu atom cgnr charge mass
1 P 1 PF P 1 1.3400 30.974
2 F 1 PF F 1 -0.3900 18.998
3 F 1 PF F 1 -0.3900 18.998
4 F 1 PF F 1 -0.3900 18.998
5 F 1 PF F 1 -0.3900 18.998
6 F 1 PF F 1 -0.3900 18.998
7 F 1 PF F 1 -0.3900 18.998
[ bonds ]
; ai aj funct c0 c1
1 2 1 0.1606 310000.000
1 3 1 0.1606 310000.000
1 4 1 0.1606 310000.000
1 5 1 0.1606 310000.000
1 6 1 0.1606 310000.000
1 7 1 0.1606 310000.000
[ angles ]
; ai aj ak funct c0 c1
2 1 3 1 90.0 1165
2 1 4 1 90.0 1165
2 1 6 1 90.0 1165
2 1 7 1 90.0 1165
3 1 4 1 90.0 1165
3 1 6 1 90.0 1165
3 1 7 1 90.0 1165
4 1 5 1 90.0 1165
4 1 6 1 90.0 1165
5 1 6 1 90.0 1165
5 1 7 1 90.0 1165
6 1 7 1 90.0 1165
2 1 5 1 180.0 1165
3 1 6 1 180.0 1165
4 1 7 1 180.0 1165