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ACC specifications

Information


Unique identifier OMICS_27024
Name ACC
Alternative name AtomicChargeCalculator
Interface Web user interface
Restrictions to use Academic or non-commercial use
Input data The 3D structure of the molecular system, the total molecular charge, and a set of EEM parameters.
Output data The most common molecular structure formats containing atomic charges.
Programming languages C#, Javascript
License ACC license
Computer skills Basic
Stability Stable
Maintained Yes

Documentation


Maintainer


  • person_outline Jaroslav Koča

Information


Unique identifier OMICS_27024
Name ACC
Alternative name AtomicChargeCalculator
Software type Application/Script
Interface Command line interface
Restrictions to use Academic or non-commercial use
Input data The 3D structure of the molecular system, the total molecular charge, and a set of EEM parameters.
Output data The most common molecular structure formats containing atomic charges.
Operating system Unix/Linux, Mac OS, Windows
Programming languages C#
License ACC license
Computer skills Advanced
Version 1.0.17.1.26
Stability Stable
Maintained Yes

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Documentation


Maintainer


  • person_outline Jaroslav Koča

Publication for AtomicChargeCalculator

ACC citation

library_books

The Eighth Central European Conference “Chemistry towards Biology”: Snapshot†

2016
PMCID: 5283649
PMID: 27763518
DOI: 10.3390/molecules21101381

[…] tion about atom distances and parameters describing the hardness and polarisability of individual atom types. The EEM is able to mimic the QM charge calculation scheme for which it was parameterised. AtomicChargeCalculator (ACC) [] implements the EEM method, embeds all published EEM parameters and also enables the utilisation of user-provided EEM parameters. ACC can perform charge calculations for […]


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ACC institution(s)
CEITEC Central European Institute of Technology, Masaryk University, Brno, Czech Republic; National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Brno, Czech Republic; Faculty of Informatics, Masaryk University, Brno, Czech Republic
ACC funding source(s)
Supported by the Grant Agency of the Czech Republic [1325401S] and the European Community’s Seventh Framework Programme [CZ.1.05/1.1.00/02.0068] from the European Regional Development Fund; by the project “Employment of Newly Graduated Doctors of Science for Scientific Excellence” [CZ.1.07/2.3.00/30.0009], co-financed from the European Social Fund and the state budget of the Czech Republic.

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