/usr/share/gromacs/top/gromos43a1.ff/spce.itp is in gromacs-data 2018.1-1.
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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 | [ moleculetype ]
; molname nrexcl
SOL 2
[ atoms ]
; nr type resnr residue atom cgnr charge mass
#ifndef HEAVY_H
1 OW 1 SOL OW 1 -0.8476 15.99940
2 H 1 SOL HW1 1 0.4238 1.00800
3 H 1 SOL HW2 1 0.4238 1.00800
#else
1 OW 1 SOL OW 1 -0.8476 9.95140
2 H 1 SOL HW1 1 0.4238 4.03200
3 H 1 SOL HW2 1 0.4238 4.03200
#endif
#ifndef FLEXIBLE
[ settles ]
; OW funct doh dhh
1 1 0.1 0.16330
[ exclusions ]
1 2 3
2 1 3
3 1 2
#else
[ bonds ]
; i j funct length force.c.
1 2 1 0.1 345000 0.1 345000
1 3 1 0.1 345000 0.1 345000
[ angles ]
; i j k funct angle force.c.
2 1 3 1 109.47 383 109.47 383
#endif
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