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

Open source: license | download

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Usage

World usage

Location of all "The Effective Fragment Potential Method Calculation Tool" Users Since Its Posting

Cumulative Simulation Users

10

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Simulation Runs

31

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Overview
Average Total
Wall Clock Time 1.37 hours 19.17 hours
CPU time 3.73 seconds 52.19 seconds
Interaction Time 27.34 minutes 6.38 hours