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

Simulation Users

30

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Users By Organization Type
Type Users
Educational - University 24 (80%)
Unidentified 4 (13.33%)
Unemployed 1 (3.33%)
Industry 1 (3.33%)
Users by Country of Residence
Country Users
us UNITED STATES 16 (61.54%)
in INDIA 3 (11.54%)
dk DENMARK 2 (7.69%)
pl POLAND 1 (3.85%)
cz CZECH REPUBLIC 1 (3.85%)
my MALAYSIA 1 (3.85%)
br BRAZIL 1 (3.85%)
mx MEXICO 1 (3.85%)

Simulation Runs

534

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Overview
Average Total
Wall Clock Time 25.14 minutes 14.84 days
CPU time 1.66 minutes 23.5 hours
Interaction Time 7.12 minutes 4.21 days