VMD-L Mailing List

From: Olaf Lenz (lenzo_at_mpip-mainz.mpg.de)
Date: Wed Apr 22 2009 - 06:14:42 CDT

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Hi!

Dan Lussier wrote:
> Is there any way to get around this memory issue?

When I developed pbc join, I didn't think about large systems. After I
had a quick look at pbcjoin now I think that it is pretty simple to
modify it such that it takes far less memory. I will fix this issue
tomorrow in the morning (MET), and send you a new development version of
the pbctools.

> Can I break single snapshots out of a DCD file and use pbc join
> on them individually?

pbc join always works on single frames, insofar that shouldn't make a
difference whether you have a single frame in your trajectory or not.

> Olaf - I can still send you my files if you would like but I don't think
> they are of particular interest other than the size of the system.
> Would you still like me to send them to you for testing?

It would be interesting to test it on a large system, but I think I can
easily generate a large system myself, thanks.

Olaf

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