We are implementing the contact map generator written by Dr. Rodrigo Azevedo Moreira da Silva, existing in C language to Python, for handling CIF files with outputs for GōMartini 3 simulations.
References:
Determination of contact maps in proteins: A combination of structural and chemical approaches
Wołek, K., Gómez‐Sicilia, À., & Cieplak, M.
The Journal of Chemical Physics, 143(24)
DOI: 10.1063/1.4929599Gōmartini 3: from large conformational changes in proteins to environmental bias corrections.
Souza, P. C. T., Borges-Araújo, L., Brasnett, C., Moreira, R. A., Grünewald, F., Park, P., Wang, L., Razmazma, H., Borges-Araújo, A. C., Cofas-Vargas, L. F., Monticelli, L., Mera-Adasme, R., Melo, M. N., Wu, S., Marrink, S. J., Poma, A. B., & Thallmair, S.
Nature Communications, 16(1). DOI: 10.1038/s41467-025-58719-0
Note: this repository is under development.