Simulated evaporation and scattering

Here an archive containing the necessary files to run a P3HT:PCBM evaporation (solvent is chlorobenzene) and to produce simulated scattering curves as described in:

R. Alessandri, J. J. Uusitalo, A. H. de Vries, R. W. A. Havenith, and S. J. Marrink. Bulk Heterojunction Morphologies with Atomistic Resolution from Coarse-Grain Solvent Evaporation Simulations. JACS, 2017, 139, 3697-3705. open access

Please check the README files in the respective folders for an explanation on how to submit an evaporation and how to produce the scattering curves from the morphologies.

Here you can find atomistic force fields.

For further questions, please contact Riccardo Alessandri: This email address is being protected from spambots. You need JavaScript enabled to view it.