[gmx-users] extending umbrella sampling simulations

Irem Altan irem.altan at duke.edu
Thu Aug 17 16:11:21 CEST 2017


I ran an umbrella sampling simulation following Justin Lemkul’s tutorial. I then decided to extend the simulations within each window to 20 ns from 10 ns. I now have two separate .tpr files, and two separate pullf.xvg file for each window. How can I combine them to get a profile from the full 20 ns window? Can I just cat pullf-files correcting the timestamp and use any of the .tpr files? 


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