Aggregates 3.3.1
Creators
- 1. Centro de Química Estrutural, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade de Lisboa
Description
AGGREGATES is a Fortran code developed to find and analyze molecular structures in computer-simulated trajectories. The program can read trajectory files from several MD packages namely, DLPOLY, CHARMM, LAMMPS, and GROMACS. Additionally, PDB files can also be used. The program output consists of a series of statistical functions that can be used to characterize the size, shape, and organization of molecules in a network. An extensive description of the program functionalities can be found in the following publication:
C.E.S. Bernardes; J. Comp. Chem. 2017, 38, 753-755. (http://dx.doi.org/10.1002/jcc.24735)
This work was supported by Fundação para a Ciência e a Tecnologia (FCT), Portugal:
UIDP/00100/2020, with DOI 10.54499/UIDP/00100/2020 (https://doi.org/10.54499/UIDP/00100/2020).
UIDB/00100/2020, with DOI 10.54499/UIDB/00100/2020 (https://doi.org/10.54499/UIDB/00100/2020
LA/P/0056/2020, with DOI 10.54499/LA/P/0056/2020 (https://doi.org/10.54499/LA/P/0056/2020)
2021.03239.CEECIND/CP1650/CT0003, with DOI 10.54499/2021.03239.CEECIND/CP1650/CT0003 (https://doi.org/10.54499/2021.03239.CEECIND/CP1650/CT0003).
Files
USERMAN_3_3.pdf
Files
(20.0 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:c939f6dca397855953b365ccd7486bb7
|
19.4 MB | Download |
|
md5:2531ef01b702367118a0ebc9202e8fcc
|
588.9 kB | Preview Download |
Additional details
References
- C.E.S. Bernardes; J. Comp. Chem. 2017, 38, 753-755.