VMD-L Mailing List

From: Lorenzo Gontrani (lorenzo.gontrani_at_gmail.com)
Date: Wed Apr 24 2013 - 16:51:59 CDT

Dear VMD users and developers, I need to calculate several rdfs for quite
large trajectories, and, from some tests I ran, I could see that the GPU
version of gofr script (rdf) is actually very fast, but I noticed that i
cannot easily calculate all the rdf together (i. e. launching vmd -dispdev
only once) because the memory usage grows very rapidly with multiple
selections. I read in the old posts that it should be possible to delete
the selection with $sel delete (at the moment, my script overwrites sel1
and sel2, but a different "atomselect??" is echoed on the screen, so I
guess that it is a new selection and the variable is not overwritten). Does
anybody have experience about that?

Thanks a lot for any help
Lorenzo 

-- 
==========================================
 Lorenzo Gontrani
 Research associate of CNR-ISM (Rome Tor Vergata)
 EDXD group of University of Rome "La Sapienza"
 GSM +39 338 7615798
 Email lorenzo DOT gontrani AT gmail DOT com
 Webpage: http://webcaminiti/gontrani.html
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