ITP Adjuster 1.0 : A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server
Joint Authors
Medeiros, Diogo de Jesus
Cortopassi, Wilian Augusto
Costa França, Tanos Celmar
Pimentel, André Silva
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-10-03
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
The suitable computation of accurate atomic charges for the GROMACS topology *.itp files of small molecules, generated in the PRODRG server, has been a tricky task nowadays because it does not calculate atomic charges using an ab initio method.
Usually additional steps of structure optimization and charges calculation, followed by a tedious manual replacement of atomic charges in the *.itp file, are needed.
In order to assist this task, we report here the ITP Adjuster 1.0, a utility program developed to perform the replacement of the PRODRG charges in the *.itp files of small molecules by ab initio charges.
American Psychological Association (APA)
Medeiros, Diogo de Jesus& Cortopassi, Wilian Augusto& Costa França, Tanos Celmar& Pimentel, André Silva. 2012. ITP Adjuster 1.0 : A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-499276
Modern Language Association (MLA)
Medeiros, Diogo de Jesus…[et al.]. ITP Adjuster 1.0 : A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server. Journal of Chemistry No. 2013 (2013), pp.1-6.
https://search.emarefa.net/detail/BIM-499276
American Medical Association (AMA)
Medeiros, Diogo de Jesus& Cortopassi, Wilian Augusto& Costa França, Tanos Celmar& Pimentel, André Silva. ITP Adjuster 1.0 : A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server. Journal of Chemistry. 2012. Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-499276
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-499276