ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server
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...
Saved in:
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
|
| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/803151 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850222578361171968 |
|---|---|
| author | Diogo de Jesus Medeiros Wilian Augusto Cortopassi Tanos Celmar Costa França André Silva Pimentel |
| author_facet | Diogo de Jesus Medeiros Wilian Augusto Cortopassi Tanos Celmar Costa França André Silva Pimentel |
| author_sort | Diogo de Jesus Medeiros |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-737d3815a0af409eb07986dcd0967fec |
| institution | OA Journals |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-737d3815a0af409eb07986dcd0967fec2025-08-20T02:06:19ZengWileyJournal of Chemistry2090-90632090-90712013-01-01201310.1155/2013/803151803151ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG ServerDiogo de Jesus Medeiros0Wilian Augusto Cortopassi1Tanos Celmar Costa França2André Silva Pimentel3Department of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rua Marquês de São Vicente 225, Gávea, 22453-900 Rio de Janeiro, RJ, BrazilDepartment of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rua Marquês de São Vicente 225, Gávea, 22453-900 Rio de Janeiro, RJ, BrazilLaboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering, Praça General Tibúrcio, 80, Urca, 22290-270 Rio de Janeiro, RJ, BrazilDepartment of Chemistry, Pontifical Catholic University of Rio de Janeiro, Rua Marquês de São Vicente 225, Gávea, 22453-900 Rio de Janeiro, RJ, BrazilThe 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.http://dx.doi.org/10.1155/2013/803151 |
| spellingShingle | Diogo de Jesus Medeiros Wilian Augusto Cortopassi Tanos Celmar Costa França André Silva Pimentel ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server Journal of Chemistry |
| title | ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server |
| title_full | ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server |
| title_fullStr | ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server |
| title_full_unstemmed | ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server |
| title_short | ITP Adjuster 1.0: A New Utility Program to Adjust Charges in the Topology Files Generated by the PRODRG Server |
| title_sort | itp adjuster 1 0 a new utility program to adjust charges in the topology files generated by the prodrg server |
| url | http://dx.doi.org/10.1155/2013/803151 |
| work_keys_str_mv | AT diogodejesusmedeiros itpadjuster10anewutilityprogramtoadjustchargesinthetopologyfilesgeneratedbytheprodrgserver AT wilianaugustocortopassi itpadjuster10anewutilityprogramtoadjustchargesinthetopologyfilesgeneratedbytheprodrgserver AT tanoscelmarcostafranca itpadjuster10anewutilityprogramtoadjustchargesinthetopologyfilesgeneratedbytheprodrgserver AT andresilvapimentel itpadjuster10anewutilityprogramtoadjustchargesinthetopologyfilesgeneratedbytheprodrgserver |