VMD-L Mailing List
From: Chang, Christopher (Christopher_Chang_at_nrel.gov)
Date: Wed Nov 16 2005 - 13:42:36 CST
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Nuno,
Do you know if cat'ing DCD files will work like this? If not, I could
call Justin Gullingsrud's catdcd utility just as well, I guess. Thanks
for the suggestion!
Best,
Chris
_____
From: Nuno R. L. Ferreira [mailto:nunolf_at_ci.uc.pt]
Sent: Wednesday, November 16, 2005 12:36 PM
To: Chang, Christopher
Subject: Re: vmd-l: Appending to DCD file with "animate write"
What about
animate write dcd tmp.dcd beg $a end $a waitfor all sel
$selection top
cat tmp.dcd >> outname.dcd
inside a loop?
N.
----- Original Message -----
From: Chang, Christopher
<mailto:Christopher_Chang_at_nrel.gov>
To: vmd-l_at_ks.uiuc.edu
Sent: Wednesday, November 16, 2005 7:11 PM
Subject: vmd-l: Appending to DCD file with "animate
write"
Hi,
I am extracting an atom selection from very large DCD
files, and would like to script something that will use a loop to read a
frame, then append the atomselection to a new DCD file to lower memory
demands. Can "animate write" do this? Right now the command
animate write dcd outname.dcd beg $a end $a waitfor all
sel $selection top
in the loop with counter "a" and atomselection
"$selection" overwrites each (a-1)th structure with the (a)th one.
Thanks,
Chris
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