Code for generating orthorhombic rubrene crystal geometries in a GROMACS (.gro) format. The corresponding topology files can be found in the SI of
Orthorhombic crystal geometry is based on the data from Jurchescu, O. D., Meetsma, A., & Palstra, T. T. (2006). Low-temperature structure of rubrene single crystals grown by vapor transport. Acta Crystallographica Section B: Structural Science, 62(2), 330-334.
make_orth_rubrene.py
Python code generating the crystal geometry. The number of repeating crystal cells in each dimension and the output filename can be adjusted on lines #5-7.
rubrene_center.gro
Geometry file containing a single rubrene molecule centered at (0, 0, 0).
test_output.gro
Example output (can be visualized in eg. VMD).
Requires numpy