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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21523
|2 doi
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|a pubmed24n0656.xml
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|a eng
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|a Waldher, Benjamin
|e verfasserin
|4 aut
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|a ForceFit
|b a code to fit classical force fields to quantum mechanical potential energy surfaces
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Completed 19.10.2010
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|a Date Revised 29.06.2010
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2010 Wiley Periodicals, Inc.
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|a The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under UNIX and is written in C++, is an easy-to-use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field, and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program
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|a Journal Article
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a Kuta, Jadwiga
|e verfasserin
|4 aut
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|a Chen, Samuel
|e verfasserin
|4 aut
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| 700 |
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|a Henson, Neil
|e verfasserin
|4 aut
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| 700 |
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|a Clark, Aurora E
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
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|g 31(2010), 12 vom: 25. Sept., Seite 2307-16
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|x 1096-987X
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|g volume:31
|g year:2010
|g number:12
|g day:25
|g month:09
|g pages:2307-16
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|u http://dx.doi.org/10.1002/jcc.21523
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