Amorphous Polymer Generator
From EVOCD
Contents |
Abstract
This script generates an amorphous polymer input file for LAMMPS based on an FCC lattice with a self-avoiding random walk, as used by Tschopp et al[1][2].
Author(s): Mark A. Tschopp, Don K. Ward
Code
Download these files:
To run
- Compile the C code.
- `gcc -o mc_gen mc_gen.c -lm'
- Run the executable.
- `./mc_gen'
- Check for the output LAMMPS file... Voila!
Note: For the large number of chains the SEED value may need to be changed.
Output
For example the output file should look like this:
# Model for PE
10000 atoms
9990 bonds
9980 angles
9970 dihedrals
1 atom types
1 bond types
1 angle types
1 dihedral types
0.0000 80.0586 xlo xhi
0.0000 80.0586 ylo yhi
0.0000 80.0586 zlo zhi
Masses
1 14.02
Atoms
1 1 1 8.6550 61.6668 5.4094
2 1 1 8.6550 60.5849 6.4912
3 1 1 7.5731 59.5030 6.4912
4 1 1 6.4912 60.5849 6.4912
5 1 1 6.4912 61.6668 7.5731
6 1 1 5.4094 62.7487 7.5731
7 1 1 4.3275 62.7487 6.4912
8 1 1 3.2456 62.7487 7.5731
9 1 1 2.1637 61.6668 7.5731
10 1 1 1.0819 61.6668 8.6550
...
Bonds
1 1 1 2
2 1 2 3
3 1 3 4
4 1 4 5
5 1 5 6
6 1 6 7
7 1 7 8
8 1 8 9
9 1 9 10
10 1 10 11
...
Dihedrals
1 1 1 2 3 4
2 1 2 3 4 5
3 1 3 4 5 6
4 1 4 5 6 7
5 1 5 6 7 8
6 1 6 7 8 9
7 1 7 8 9 10
8 1 8 9 10 11
9 1 9 10 11 12
10 1 10 11 12 13
...
9965 1 9992 9993 9994 9995
9966 1 9993 9994 9995 9996
9967 1 9994 9995 9996 9997
9968 1 9995 9996 9997 9998
9969 1 9996 9997 9998 9999
9970 1 9997 9998 9999 10000
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Questions
Please contact me if you have any questions or comments.
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References
- ↑ 1.0 1.1 Hossain, D., Tschopp, M.A., Ward, D.K., Bouvard, J.L., Wang, P., Horstemeyer, M.F., "Molecular dynamics simulations of deformation mechanisms of amorphous polyethylene," Polymer, 51 (2010) 6071-6083.
- ↑ 2.0 2.1 Tschopp, M.A., Ward, D.K., Bouvard, J.L., Horstemeyer, M.F., "Atomic Scale Deformation Mechanisms of Amorphous Polyethylene under Tensile Loading," TMS 2011 Conference Proceedings.
