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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10524 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-08-02 15:06:22 +00:00
parent 0ce4185a7c
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89
tools/msi2lmp/test/reference/ethane-oplsaa.data Normal file
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LAMMPS data file from msi2lmp v3.8 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
2 1.007970
Pair Coeffs
1 0.0659999660 3.5000001502
2 0.0300002576 2.4999982005
Bond Coeffs
1 268.0000 1.5290
2 340.0000 1.0900
Angle Coeffs
1 37.5000 110.7000
2 33.0000 107.8000
Dihedral Coeffs
1 0.0000 0.0000 0.3180 0.0000
Atoms
1 1 1 -0.180000 4.462910000 -4.851670000 4.999590000 0 1 -1
2 1 1 -0.180000 -4.034510000 -4.920070000 -4.999750000 1 1 0
3 1 2 0.060000 4.099550000 -3.945520000 4.497500000 0 1 -1
4 1 2 0.060000 4.020330000 4.288350000 4.480160000 0 0 -1
5 1 2 0.060000 4.057610000 -4.843320000 -3.980190000 0 1 0
6 1 2 0.060000 -3.590020000 -4.055120000 -4.490510000 1 1 0
7 1 2 0.060000 -3.670120000 4.179410000 -4.488110000 1 0 0
8 1 2 0.060000 -3.629390000 -4.938620000 3.980150000 1 1 -1
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

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tools/msi2lmp/test/reference/ethane-oplsaa.data2 Normal file
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LAMMPS data file via write_data, version 14 Aug 2013-ICMS, timestep = 38
8 atoms
2 atom types
7 bonds
2 bond types
12 angles
2 angle types
9 dihedrals
1 dihedral types
-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi
-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi
-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi
Masses
1 12.0112
2 1.00797
Pair Coeffs
1 0.066 3.5
2 0.0300003 2.5
Bond Coeffs
1 268 1.529
2 340 1.09
Angle Coeffs
1 37.5 110.7
2 33 107.8
Dihedral Coeffs
1 0 0 0.318 0
Atoms
1 1 1 -1.7999999999999999e-01 4.4513654787991950e+00 -4.8452952225235171e+00 4.9978618185413897e+00 0 1 -1
2 1 1 -1.7999999999999999e-01 -4.0223413274230113e+00 -4.9265327783543249e+00 -4.9984426635205530e+00 1 1 0
3 1 2 5.9999999999999998e-02 4.1118234494897825e+00 -3.9519955907798003e+00 4.4733619774254318e+00 0 1 -1
4 1 2 5.9999999999999998e-02 4.0174988470475572e+00 4.2860576171223572e+00 4.5022469929383719e+00 0 0 -1
5 1 2 5.9999999999999998e-02 4.0630111196035328e+00 -4.8077899330369602e+00 -3.9842586979365473e+00 0 1 0
6 1 2 5.9999999999999998e-02 -3.5902683367048773e+00 -4.0732209849776302e+00 -4.4754195169139814e+00 1 1 0
7 1 2 5.9999999999999998e-02 -3.6834327143496224e+00 4.1648625434843920e+00 -4.5005239377702599e+00 1 0 0
8 1 2 5.9999999999999998e-02 -3.6312965164625557e+00 -4.9326456509345169e+00 3.9840140272361455e+00 1 1 -1
Velocities
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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