/usr/share/gromacs/top/amber99sb-ildn.ff/tip3p.itp is in gromacs-data 2018.1-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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 | [ moleculetype ]
; molname nrexcl
SOL 2
[ atoms ]
; id at type res nr res name at name cg nr charge mass
1 OW 1 SOL OW 1 -0.834 16.00000
2 HW 1 SOL HW1 1 0.417 1.00800
3 HW 1 SOL HW2 1 0.417 1.00800
#ifndef FLEXIBLE
[ settles ]
; OW funct doh dhh
1 1 0.09572 0.15139
[ exclusions ]
1 2 3
2 1 3
3 1 2
#else
[ bonds ]
; i j funct length force_constant
1 2 1 0.09572 502416.0 0.09572 502416.0
1 3 1 0.09572 502416.0 0.09572 502416.0
[ angles ]
; i j k funct angle force_constant
2 1 3 1 104.52 628.02 104.52 628.02
#endif
|