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Title: Environmental and Molecular Science Laboratory Arrow

Arrows is a software package that combines NWChem, SQL and NOSQL databases, email, and social networks (e.g. Twitter, Tumblr) that simplifies molecular and materials modeling and makes these modeling capabilities accessible to all scientists and engineers. EMSL Arrows is very simple to use. The user just emails chemical reactions to arrows@emsl.pnnl.gov and then an email is sent back with thermodynamic, reaction pathway (kinetic), spectroscopy, and other results. EMSL Arrows parses the email and then searches the database for the compounds in the reactions. If a compound isn't there, an NWChem calculation is setup and submitted to calculate it. Once the calculation is finished the results are entered into the database and then results are emailed back.
Publication Date:
OSTI Identifier:
1312891
Report Number(s):
EMSL Arrow; 004812WKSTN00
Battelle IPID 30951-E
DOE Contract Number:
AC05-76RL01830
Software Revision:
00
Software Package Number:
004812
Software CPU:
WKSTN
Open Source:
Yes
EMSL Arrows is very simple to use. The user just emails chemical reactions to arrows@emsl.pnnl.gov and then an email is sent back with thermodynamic, reaction pathway (kinetic), spectroscopy, etc.
Source Code Available:
Yes
Other Software Info:
released as open source at PNNL software portal: store.pnnl.gov computational access: arrows@emsl.pnnl.gov The software provides EMSL users and DOE scientists and engineers with an open-source computational chemistry and materials tool called EMSL Arrows. EMSL Arrows is a software package that combines NWChem, SQL and NOSQL databases, email, and social networks (e.g. Twitter, Tumblr) that simplifies molecular and materials modeling and makes these modeling capabilities accessible to all scientists and engineers.
Related Software:
email and social communication applications; NW Chem open source running on high performance computer.
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE
Contributing Orgs:
Battelle Memorial Institute, Pacific Northwest Division (PNNL)
Country of Publication:
United States

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