VMD-L Mailing List

From: Olaf Lenz (olenz_at_fias.uni-frankfurt.de)
Date: Thu Mar 27 2008 - 02:30:00 CDT

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Hi!

Matt Watkins wrote:
> Yes, thanks that works beautifully. So all you materials chemistry type
> people use 'pbc wrap -nocompound ...'

In fact, I'm pondering whether to change the default to be "-nocompound"
instead of "-compound residue" since quite some time, as many newbiew
questions arise from that.
The reason for the default is, that the "original" wrapping code used
it, and I didn't dare to simply change it.

So, what do you, i.e. the other users and developers of pbctools, think
of changing the default?

Olaf
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