all files necessary to produce the results in "Large-scale all-atom simulations for water permeability of human aquaglyceroporin AQP10 (authors: Roberto A Rodriguez, Ming Han, Huiyun Liang, and Liao Y Chen)"

Published: 21-03-2019| Version 1 | DOI: 10.17632/wt7xp2h9rs.1
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Description

Simply untar the file in a linux workstation, you can ran the scripts for pmemd.cuda and namd2.13 to produce the results reported in "Large-scale all-atom simulations for water permeability of human aquaglyceroporin AQP10 (authors: Roberto A Rodriguez, Ming Han, Huiyun Liang, and Liao Y Chen)". After failing to upload the tarball multiple times, I created a dataset at https://doi.org/10.7910/DVN/2HK8HN (Harvard dataverse).

Files

Steps to reproduce

The tarball is available at Harvard Dataverse https://doi.org/10.7910/DVN/2HK8HN. On a supercomputer or a Linux workstation with nvidia GPU, tar zxvf aqp10.tar.gz cd aqp10 cd to a sub folder and run the scripted simulations