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ZENODO
Software . 2024
License: CC BY
Data sources: ZENODO
ZENODO
Software . 2024
License: CC BY
Data sources: Datacite
ZENODO
Software . 2024
License: CC BY
Data sources: Datacite
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Aggregates 3.3.1

Authors: Bernardes, Carlos E. S.;

Aggregates 3.3.1

Abstract

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). 

Related Organizations
Keywords

Clusters, Aggregation, Molecular Dynamics Simulations, Structural Analysis, Molecular conformation, fingerprint plots

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average