MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate

By Lisa Felberg1; Ignacio Franco1; Martin McCullagh1; Mark Ratner1; George C. Schatz1; Marcelo Carignano1

1. Northwestern University

Estimates the force required for stretching a molecule and determines the potential of mean force along the extension coordinate.

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Version 1.04 - published on 22 Aug 2014

doi:10.4231/D33J39229 cite this

This tool is closed source.

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Usage

World usage

Location of all "MOLpull: A tool for molecular free energy reconstruction along a pulling coordinate" Users Since Its Posting

Cumulative Simulation Users

47

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Simulation Runs

576

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Overview
Average Total
Wall Clock Time 1.12 hours 40.81 days
CPU time 1.62 minutes 23.68 hours
Interaction Time 7.91 minutes 4.81 days