LAMMPS data file. msi2lmp v3.9.9 / 05 Nov 2018 / CGCMM for PTFEAfterAnneall Hi ! Recently I am trying to calculate the elastic modulus of Teflon using Lammps. After building the model in Material Studio, I did geometry optimization and energy minimization in Material Studio. Then I transfer the .car file into the .data file. **QUETSION**: Do I have to assign velocity to the atoms in the bulb? Or do I have to balance and minimize again in the lammps? Below is my data file. thank you for your help! Pittmann Xie 12080 atoms 12070 bonds 24120 angles 36090 dihedrals 16080 impropers 2 atom types 2 bond types 3 angle types 3 dihedral types 3 improper types 7.551053292 61.357953292 xlo xhi 2.015737551 55.822637551 ylo yhi 3.282226414 57.089126414 zlo zhi Masses 1 12.011150 # c 2 18.998400 # f Pair Coeffs # lj/class2/coul/long 1 0.0540000000 4.0100000000 # c 2 0.0598000000 3.2000000000 # f Bond Coeffs # class2 1 1.5300 299.6700 -501.7700 679.8100 # c-c 2 1.3900 403.0320 0.0000 0.0000 # c-f Angle Coeffs # class2 1 109.2000 68.3715 0.0000 0.0000 # c-c-f 2 112.6700 39.5160 -7.4430 -9.5583 # c-c-c 3 109.1026 71.9700 0.0000 0.0000 # f-c-f Dihedral Coeffs # class2 1 0.0000 0.0000 0.0000 0.0000 -0.1000 0.0000# f-c-c-f 2 0.0000 0.0000 0.0000 0.0000 0.1500 0.0000# c-c-c-f 3 0.0000 0.0000 0.0514 0.0000 -0.1430 0.0000# c-c-c-c Improper Coeffs # class2 1 0.0000 0.0000 2 0.0000 0.0000 3 0.0000 0.0000 BondBond Coeffs 1 0.0000 1.5300 1.3900 2 0.0000 1.5300 1.5300 3 0.0000 1.3900 1.3900 BondAngle Coeffs 1 0.0000 0.0000 1.5300 1.3900 2 8.0160 8.0160 1.5300 1.5300 3 0.0000 0.0000 1.3900 1.3900 AngleAngle Coeffs 1 0.0000 0.0000 0.0000 109.2000 109.1026 109.2000 2 0.0000 0.0000 0.0000 112.6700 109.2000 109.2000 3 0.0000 0.0000 0.0000 109.1026 109.1026 109.1026 AngleAngleTorsion Coeffs 1 0.0000 109.2000 109.2000 2 0.0000 112.6700 109.2000 3 -22.0450 112.6700 112.6700 EndBondTorsion Coeffs 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3900 1.3900 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3900 3 -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300 MiddleBondTorsion Coeffs 1 0.0000 0.0000 0.0000 1.5300 2 0.0000 0.0000 0.0000 1.5300 3 -17.7870 -7.1877 0.0000 1.5300 BondBond13 Coeffs 1 0.0000 1.3900 1.3900 2 0.0000 1.5300 1.3900 3 0.0000 1.5300 1.5300 AngleTorsion Coeffs 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 109.2000 109.2000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 112.6700 109.2000 3 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700 Atoms # full 1 1 1 0.500000 36.071138353 15.516438498 13.745450626 0 0 0 # c 2 1 1 0.500000 35.185987229 15.387004230 12.519187352 0 0 0 # c 3 1 2 -0.250000 36.239533829 14.263021497 14.332985054 0 0 0 # f 4 1 2 -0.250000 35.420471697 16.313192784 14.686027658 0 0 0 # f 5 1 2 -0.250000 34.956538292 16.650043752 11.964903014 0 0 0 # f 6 1 2 -0.250000 35.827132790 14.619231924 11.542427273 0 0 0 # f