LAMMPS data file. msi2lmp v3.9.9 / 05 Nov 2018 / CGCMM for EC
100 atoms
100 bonds
170 angles
190 dihedrals
90 impropers
5 atom types
5 bond types
7 angle types
7 dihedral types
4 improper types
0.00 10.300121381 xlo xhi
0.00 11.167956529 ylo yhi
0.00 10.945777706 zlo zhi
Masses
1 12.011150 # c2
2 15.999400 # oz
3 12.011150 # cz
4 15.999400 # oo
5 1.007970 # hc
dihedral_coeff 1 -0.6070 0.0060 -0.1441 # oz-c2-c2-oz
dihedral_coeff 2 -3.6896 0.0000 0.0000 # oz-c2-c2-hc
dihedral_coeff 3 -0.1432 0.0617 -0.1083 # hc-c2-c2-hc
dihedral_coeff 4 0.0000 0.0000 -0.1932 # c2-c2-oz-cz
dihedral_coeff 5 0.0000 0.0000 -0.1932 # hc-c2-oz-cz
dihedral_coeff 6 -4.0149 1.8643 0.0000 # c2-oz-cz-oz
dihedral_coeff 7 -4.2342 1.8099 0.0000 # c2-oz-cz-oo
improper_coeff 1 51.6374 0 0 #oz-cz-oz-oo
improper_coeff 2 0.0000 0.0000
improper_coeff 3 0.0000 0.0000
improper_coeff 4 0.0000 0.0000
- #BondBond Coeffs
1 0.0000 1.5330 1.5330
2 3.3872 1.5330 1.1010
3 3.3872 1.5330 1.1010
4 5.3316 1.1010 1.1010
5 3.3872 1.5330 1.1010
6 3.3872 1.1010 1.1010
7 3.3872 1.1010 1.1010
BondAngle Coeffs
1 0.0000 0.0000 1.5330 1.5330
2 20.7540 11.4210 1.5330 1.1010
3 20.7540 11.4210 1.5330 1.1010
4 18.1030 18.1030 1.1010 1.1010
5 20.7540 11.4210 1.5330 1.1010
6 20.7540 11.4210 1.1010 1.1010
7 20.7540 11.4210 1.1010 1.1010
AngleAngle Coeffs
1 -1.3199 -1.3199 0.1184 110.7700 110.7700 110.7700
2 -1.3199 -1.3199 0.1184 0.0000 110.7700 110.7700
3 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
4 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
- #AngleAngleTorsion Coeffs
1 0.0000 0.0000 0.0000
2 -16.1640 0.0000 110.7700
3 -12.5640 110.7700 110.7700
4 -16.1640 0.0000 110.7700
5 -12.5640 110.7700 110.7700
6 -16.1640 110.7700 110.7700
7 -16.1640 110.7700 110.7700
- #EndBondTorsion Coeffs
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5330 1.5330
2 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5330 1.1010
3 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
4 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5330 1.1010
5 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
6 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5330 1.1010
7 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5330 1.1010
- #MiddleBondTorsion Coeffs
1 0.0000 0.0000 0.0000 1.5330
2 -14.8790 -3.6581 -0.3138 1.5330
3 -14.2610 -0.5322 -0.4864 1.5330
4 -14.8790 -3.6581 -0.3138 1.5330
5 -14.2610 -0.5322 -0.4864 1.5330
6 -14.8790 -3.6581 -0.3138 1.1010
7 -14.8790 -3.6581 -0.3138 1.1010
BondBond13 Coeffs
1 0.0000 1.5330 1.5330
2 0.0000 1.5330 1.1010
3 0.0000 1.1010 1.1010
4 0.0000 1.5330 1.1010
5 0.0000 1.1010 1.1010
6 0.0000 1.5330 1.1010
7 0.0000 1.5330 1.1010
- #AngleTorsion Coeffs
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 0.0000 110.7700
3 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
4 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 0.0000 110.7700
5 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
6 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 110.7700 110.7700
7 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 110.7700 110.7700
while converting file from material studio to lammps. these are data that are obtained but unfortunately in angleangle, bondangle and so on there is no mention about the atom that are related to. how am i suppose to use this in input file also i am finding it hard to use class II cff93 forcefield in the diherdral section if anyone can help that would be great. also i have already looked at Commands — LAMMPS documentation. thank you