Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 34, Issue 26, Pages 2284-2292Publisher
WILEY
DOI: 10.1002/jcc.23375
Keywords
EFP; library; modular software; parallel
Categories
Funding
- National Science Foundation [CHE-0955419]
- Purdue University
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [0955419] Funding Source: National Science Foundation
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A new high performance parallel implementation of the general Effective Fragment Potential (EFP) method in a form of a portable software library called libefp is presented. The libefp library was designed to provide developers of various quantum chemistry software packages with an easy way to add EFP functionality to the program of their choice. The general overview of the library is presented and various aspects of interfacing the library with third party quantum chemistry packages are considered. The reference implementation of common methods of computational chemistry such as geometry optimization and molecular dynamics on top of libefp is delivered in the form of efpmd program. Results of molecular dynamics simulation of liquid water using the developed software are described. (c) 2013 Wiley Periodicals, Inc.
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