Structure File

The Structure File

The structure file contains the input structure to perform the molecular dynamics, the structure file must have the same format as the sample structure file ‘input.stru’

C   3.482619  1.933737  -1.858013
C   -1.191672  2.437843  -4.912979
C   5.587517  1.489347  -0.138957
C   5.023597  1.152898  -3.416776
C   5.771097  4.082748  0.000000
C   5.608878  0.401694  -4.953971
O   1.444729  2.457404  -1.830119
O   0.893046  3.416388  -0.411198
O   2.477620  1.073473  -3.880279
O   -1.255087  4.576912  -0.746341
O   4.502914  0.148415  -1.678426
O   -1.338852  3.792162  -3.691482
O   5.008353  1.601031  -1.893856
O   6.524670  0.450169  -1.006948

The structure file format has a line per particle in the structure, the line must start with the chemical symbol of the atom followed by the three numbers (floats) with the xyz coordinates of the atom.