Aggregates is a FORTRAN computer program that can be used to study the aggregation of molecules in molecular dynamic simulations results.

Aggregate is free software, distributed under the terms of the GNU General Public License as published by the Free Software Foundation. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

In order to keep the motivation in developing the software, I ask that you register your download and please cite the reference below in your publications, if the software was useful for your research:

- C. E. S. Bernardes, J. Comp. Chem. 201738, 753-765.

- C. E. S. Bernardes, Zenodo. 2021, DOI: 10.5281/zenodo.4450903.

The current software version and the release notes are available in the links on the left. The program manual can be downloaded by pressing HERE, and is included in the software package in the "docs" folder. The package file also includes detailed information regarding the program installation requirements, examples on how to use the program with different MD trajectory files, and tips to use the program.

In order to find more information and to see more examples on using the program, please see the following papers:

- R.G. Simões, P.T. Melo, C.E.S. Bernardes, M.T. Heilmann, F. Emmerling, M.E. Minas da Piedade; Cryst. Growth Des. 202121, 544-551.

- R.G. Simões, C.E.S. Bernardes, A. Joseph, M.F.M. Piedade, W. Kraus, F. Emmerling, H.P. Diogo, M.E. Minas da Piedade; Mol. Pharmaceuticals 201815, 5349-536.

- C.E.S. Bernardes, K. Shimizu, J.N. Canongia Lopes; J. Phys. Condens. Matter 201527, 194116.

- C. E. S. Bernardes, K. Shimizu, A. I. M. C. L. Ferreira, L. M. N. B. F. Santos, J. N. Canongia Lopes; J. Phys. Chem. B 2014118, 6885−6895.

- K. Shimizu, C.E.S. Bernardes, J.N. Canongia Lopes; J. Phys. Chem. B 2014, 118, 567-576.

- C.E.S. Bernardes, M.E.Minas da Piedade, J.N. Canongia Lopes; J. Phys. Chem. B 2011, 115, 2067-2074.