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WebProp: Web interface for ab initio calculation of molecular one‐electron properties
Author(s) -
Ganesh V.,
Kavathekar Ritwik,
Rahalkar Anuja,
Gadre Shridhar R.
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20802
Subject(s) - python (programming language) , computer science , visualization , computational science , graphical user interface , computation , user interface , interface (matter) , ab initio , data mining , programming language , chemistry , parallel computing , organic chemistry , bubble , maximum bubble pressure method
This note describes the features and implementation issues of WebProp, a web‐based interface for evaluating ab initio quality one‐electron properties. The interface code is written in HTML and Python, while the backend is handled using Python and our indigenously developed code INDPROP for property evaluation. A novel feature of this setup is that it provides a simple interface for computing first principle one‐electron properties of small to medium sized molecules. To facilitate computation of otherwise expensive calculations on large molecular systems, we employ the Molecular Tailoring Approach (MTA) developed in our laboratory to obtain the density matrix (DM). This DM is then employed for computing the one‐electron properties of these systems. The backend transparently handles jobs submitted by the user and runs them either on a single machine or over a grid of compute nodes. The results of the calculations, which include the summary and the files necessary for visualization of one‐electron properties, are e‐mailed to the user. The user can either directly use the data or visualize it using visualization tools such as UNIVIS‐2000 or Drishti. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008