From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.

ABSTRACT:

Background

Multidisciplinary integrated research requires the ability to couple the diverse sets of data obtained from a range of complex experiments and computer simulations. Integrating data requires semantically rich information. In this paper an end-to-end use of semantically rich data in computational chemistry is demonstrated utilizing the Chemical Markup Language (CML) framework. Semantically rich data is generated by the NWChem computational chemistry software with the FoX library and utilized by the Avogadro molecular editor for analysis and visualization.

Results

The NWChem computational chemistry software has been modified and coupled to the FoX library to write CML compliant XML data files. The FoX library was expanded to represent the lexical input files and mol

SUBMITTER: de Jong WA 

PROVIDER: S-EPMC3764975 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature