Aggregates - User Manual
Carlos E. S. Bernardes · Zenodo (CERN European Organization for Nuclear Research) · 2021
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) In this publication, the program manual is provided as the program version 3.2. This work was supported by Fundação para a Ciência e a Tecnologia (FCT), Portugal (projects PTDC/QUI-OUT/28401/2017, LISBOA-01-0145-FEDER-028401, UIDB/00100/2020 and UIDP/00100/2020).