VMD-L Mailing List

From: pbrenne1_at_nd.edu
Date: Wed Jan 12 2005 - 08:56:43 CST

I was using VMD to calculate the O(number of dcds)^2 RMSD values that I need to
implement a clustering algorithm and noticed that it is very important to
specifically delete atomselect selections in .tcl scripts. The example script
on page 36 of the tutorial might want to include a "$sel delete" line. I
noticed this when the results of some batch jobs with a large number of dcds
terminated early. They were overflowing a machine with 2GB of memory...

Just a comment that I thought would be beneficial in the archive.

Paul Brenner