Friday, February 25, 2011

Flush VMD

While running VMD analysis scripts over large number of trajectories, it is a good idea to free up memory after every step like so:
for {set j 1} {$j < 101} {incr j}
{
mol addfile /.$j.dcd first 0 last -1 waitfor all
set ca [atomselect top "name CA"]
set cb [atomselect top "name CB"]
....
$ca delete
$cb delete
animate delete all
}
The last three lines will make life much better.

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