RE: Questions about thermodynamic integration in NAMD 2.7b2

From: Courtney Taylor (
Date: Tue Sep 21 2010 - 15:14:22 CDT

I am having the same issue Jeffery Potoff describes in this post: (Sorry I
don't know how to directly respond to posts...)

I get the same error regarding "Modification of non-creatable array" when I
run the perl script and try to discard the equilibration data. Also, is
there a logical way to choose block or spline # of points? Is it based on
the number of data points in the output?

Has anyone looked into this?

Courtney Taylor
PhD Candidate
Department of Chemical and Biomolecular Engineering
Vanderbilt University

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