Difference between revisions of "GAFit"
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==GAFit== | ==GAFit== | ||
We have developed a software package based on a genetic algorithm that fits an analytic function to a given set of data points. The code, called GAFit, was also interfaced with the CHARMM and MOPAC programs in order to facilitate force field parameterizations and fittings of specific reaction parameters (SRP) for semiempirical Hamiltonians. | We have developed a software package based on a genetic algorithm that fits an analytic function to a given set of data points. The code, called GAFit, was also interfaced with the CHARMM and MOPAC programs in order to facilitate force field parameterizations and fittings of specific reaction parameters (SRP) for semiempirical Hamiltonians. | ||
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It may be applied to a wide range of fitting problems, though it has been especially designed to significantly reduce the hard work involved in the development of potential energy surfaces for complex systems. For this purpose, it has been equipped with several programs to help the user in the preparation of the input files. | It may be applied to a wide range of fitting problems, though it has been especially designed to significantly reduce the hard work involved in the development of potential energy surfaces for complex systems. For this purpose, it has been equipped with several programs to help the user in the preparation of the input files. | ||
| − | We showcase the application of the computational tool to several chemical-relevant problems: force-field parameterization, with emphasis on nonbonded energy terms or intermolecular potentials, derivation of SRP for semiempirical Hamiltonians, and fittings of generic analytical functions. | + | We showcase the application of the computational tool to several chemical-relevant problems: force-field parameterization, with emphasis on nonbonded energy terms or intermolecular potentials, derivation of SRP for semiempirical Hamiltonians, and fittings of generic analytical functions[https://www.sciencedirect.com/science/article/pii/S0010465517300607]. |
The last version, 1.6b, introduces a new module named ''generic''. This module's target is to interface a broad range of external programs with a litte effort from the user. | The last version, 1.6b, introduces a new module named ''generic''. This module's target is to interface a broad range of external programs with a litte effort from the user. | ||
==Downloads== | ==Downloads== | ||
| − | Download the [[Media: | + | Download the [[Media:GAFitSimplifiedUserGuide.pdf| Simplified User Guide ]]<br /> |
| − | The most recent version of | + | The most recent version of the User Manual (1.6) can be [[Media:Usermanual.pdf | donwloaded here ]]<br /> |
| + | The most recent version of GAFit (1.6c) can be [[Media:Gafit-1.6c.tar.gz| downloaded here ]]<br /> | ||
== Authors== | == Authors== | ||
| − | Roberto Rodriguez-Fernandez, Francisco Baptista Pereira, Jorge M. C. Marques, Saulo Vázquez-Rodríguez, Emilio Martínez-Núñez | + | Roberto Rodriguez-Fernandez, Francisco Baptista Pereira, [https://apps.uc.pt/mypage/faculty/qtmarque/en Jorge M. C. Marques ], Saulo Vázquez-Rodríguez, Emilio Martínez-Núñez |
Return to [[Main_Page]] | Return to [[Main_Page]] | ||
Latest revision as of 13:15, 27 October 2022
Contents
GAFit
We have developed a software package based on a genetic algorithm that fits an analytic function to a given set of data points. The code, called GAFit, was also interfaced with the CHARMM and MOPAC programs in order to facilitate force field parameterizations and fittings of specific reaction parameters (SRP) for semiempirical Hamiltonians.
It may be applied to a wide range of fitting problems, though it has been especially designed to significantly reduce the hard work involved in the development of potential energy surfaces for complex systems. For this purpose, it has been equipped with several programs to help the user in the preparation of the input files.
We showcase the application of the computational tool to several chemical-relevant problems: force-field parameterization, with emphasis on nonbonded energy terms or intermolecular potentials, derivation of SRP for semiempirical Hamiltonians, and fittings of generic analytical functions[1].
The last version, 1.6b, introduces a new module named generic. This module's target is to interface a broad range of external programs with a litte effort from the user.
Downloads
Download the Simplified User Guide
The most recent version of the User Manual (1.6) can be donwloaded here
The most recent version of GAFit (1.6c) can be downloaded here
Authors
Roberto Rodriguez-Fernandez, Francisco Baptista Pereira, Jorge M. C. Marques , Saulo Vázquez-Rodríguez, Emilio Martínez-Núñez
Return to Main_Page
