/usr/share/gromacs/top/ffoplsaa-n.tst is in gromacs-data 5.0.2-1.
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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | [ None ]
[ GLY-NH3+ ]
[ replace ]
N N opls_287 14.0027 -0.3000
CA CA opls_292 12.0110 0.1900
[ add ]
3 4 N CA C
H opls_290 1.0080 0.3300
[ delete ]
H
[ PRO-NH2+ ]
[ replace ]
N N opls_309 14.0027 -0.2000
CA CA opls_246 12.0110 0.2300
CD CD opls_296 12.0110 0.1700
[ add ]
2 4 N CA C
H opls_310 1.0080 0.3100
[ NH3+ ]
[ replace ]
N N opls_287 14.0027 -0.3000
CA CA opls_293 12.0110 0.2500
[ add ]
3 4 N CA C
H opls_290 1.0080 0.3300
[ delete ]
H
[ GLY-NH2 ]
[ replace ]
N N opls_900 14.0027 -0.900
CA CA opls_906 12.0110 0.060
[ add ]
2 4 N CA C
H opls_909 1.0080 0.360
[ delete ]
H
[ PRO-NH ]
[ replace ]
N N opls_238 14.0027 -0.500
CA CA opls_246 12.0110 0.010
CD CD opls_245 12.0110 -0.050
[ add ]
1 4 N CA C
H opls_909 1.0080 0.360
[ NH2 ]
[ replace ]
N N opls_900 14.0027 -0.900
CA CA opls_912 12.0110 0.120
[ add ]
2 4 N CA C
H opls_909 1.0080 0.360
[ delete ]
H
|