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Feature #2547

Add option of averaging and obtaining error bars for AWH PMFs

Added by Viveca Lindahl 12 days ago. Updated 12 days ago.

Status:
New
Priority:
Low
Category:
analysis tools
Target version:
Difficulty:
uncategorized
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Description

Statistical errors in the PMF calculated with AWH can be estimated by running multiple independent simulations. Currently, the procedure has to be implemented by the user. This feature could either be added to gmx awh or contributed as a python script.

History

#1 Updated by Viveca Lindahl 12 days ago

  • Description updated (diff)

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