/usr/share/gromacs/top/gmx.ff/h2po4.itp is in gromacs-data 4.5.5-2.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 | ;
; Force field based on GROMOS with new charges as described in
; D. van der Spoel, K.A. Feenstra, M.A. Hemminga and H.J.C. Berendsen:
; Molecular modeling of the RNA binding N-terminal part of cowpea chlorotic
; mottle virus coat protein in solution with phosphate ions
; Biophys. J. 71 pp. 2920-2932 (1996)
;
[ moleculetype ]
; name nrexcl
h2po4 4
[ atoms ]
; nr type resnr residu atom cgnr charge mass
; use charges from Janez Mavri
1 OA 1 PI O1 1 -0.777
2 OA 1 PI O2 1 -0.777
3 OM 1 PI O3 1 -0.943
4 OM 1 PI O4 1 -0.943
5 P 1 PI P 1 1.596
6 HO 1 PI H1 1 0.422
7 HO 1 PI H2 1 0.422
[ bonds ]
; ai aj funct c0 c1
5 1 1 1.637000e-01
5 2 1 1.637000e-01
5 3 1 1.478000e-01
5 4 1 1.478000e-01
6 1 1 0.943000e-01
7 2 1 0.943000e-01
[ angles ]
; ai aj ak funct c0 c1
2 5 1 1 1.015000e+02 400
3 5 1 1 1.059000e+02
4 5 1 1 1.082000e+02
3 5 2 1 1.059000e+02
4 5 2 1 1.082000e+02
4 5 3 1 1.248000e+02
6 1 5 1 1.082000e+02
7 2 5 1 1.082000e+02
[ dihedrals ]
; ai aj ak al funct
6 1 5 2 1
7 2 5 1 1
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