The Effective Fragment Potential Method Calculation Tool

By Hanjing Xu1, Pradeep Kumar Gurunathan1

1. Purdue University

LIBEFP facilitates extension of unique electronic structure methodologies designed for accurate simulations in the gas phase to condensed phases via QM/EFP. This tool provides a easy-to-use GUI for input generation and output visualization.

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Version 1.0 - published on 06 Apr 2018

doi:10.4231/D3QJ7812J cite this

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Abstract

This tool serves as a bridge between the users and the libefp package which will take users' manual input through a GUI interface and visualize the output using 3-D molecule models.

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Researchers should cite this work as follows:

  • Hanjing Xu; Pradeep Kumar Gurunathan (2018), "The Effective Fragment Potential Method Calculation Tool," http://nanohub.org/resources/libefp. (DOI: 10.4231/D3QJ7812J).

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