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LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for ethane-oplsaa
8 atoms
7 bonds
12 angles
9 dihedrals
0 impropers
2 atom types
2 bond types
2 angle types
1 dihedral types
-5.000000000 5.000000000 xlo xhi
-5.000000000 5.000000000 ylo yhi
-5.000000000 5.000000000 zlo zhi
Masses
1 12.011150 # CT
2 1.007970 # HC
Pair Coeffs # lj/cut/coul/long
1 0.0659999660 3.5000001502 # CT
2 0.0300002576 2.4999982005 # HC
Bond Coeffs # harmonic
1 268.0000 1.5290 # CT-CT
2 340.0000 1.0900 # CT-HC
Angle Coeffs # harmonic
1 37.5000 110.7000 # CT-CT-HC
2 33.0000 107.8000 # HC-CT-HC
Dihedral Coeffs # opls
1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC
Atoms # full
1 1 1 -0.180000 4.462910000 -4.851670000 4.999590000 0 1 -1 # CT
2 1 1 -0.180000 -4.034510000 -4.920070000 -4.999750000 1 1 0 # CT
3 1 2 0.060000 4.099550000 -3.945520000 4.497500000 0 1 -1 # HC
4 1 2 0.060000 4.020330000 4.288350000 4.480160000 0 0 -1 # HC
5 1 2 0.060000 4.057610000 -4.843320000 -3.980190000 0 1 0 # HC
6 1 2 0.060000 -3.590020000 -4.055120000 -4.490510000 1 1 0 # HC
7 1 2 0.060000 -3.670120000 4.179410000 -4.488110000 1 0 0 # HC
8 1 2 0.060000 -3.629390000 -4.938620000 3.980150000 1 1 -1 # HC
Bonds
1 1 1 2
2 2 1 3
3 2 1 4
4 2 1 5
5 2 2 6
6 2 2 7
7 2 2 8
Angles
1 1 2 1 3
2 1 2 1 4
3 1 2 1 5
4 2 3 1 4
5 2 3 1 5
6 2 4 1 5
7 1 1 2 6
8 1 1 2 7
9 1 1 2 8
10 2 6 2 7
11 2 6 2 8
12 2 7 2 8
Dihedrals
1 1 3 1 2 6
2 1 3 1 2 7
3 1 3 1 2 8
4 1 4 1 2 6
5 1 4 1 2 7
6 1 4 1 2 8
7 1 5 1 2 6
8 1 5 1 2 7
9 1 5 1 2 8