From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Jul 10 2012 - 05:24:01 CDT
On Tue, Jul 10, 2012 at 1:44 AM, Thomas Brian <thomasbrianxlii_at_gmail.com> wrote:
> Hi namd-l,
>
> If an atom enters another atoms cutoff without being in its pairlist, what
> error/warning, if any is displayed in the output file?
no. such a test would *kill* performance.
it is up to the user, to choose reasonable
settings, so that this does not happen.
> Also, does namd back up and redo the last "cycle" number of timesteps? (I
no.
> saw somewhere that pairlist violations do not affect the dynamics and I
> don't know how that would be possible unless namd backed up and redid
> calculations)
well, if you are missing interactions due to too infrequent pairlist rebuilds
to too small a cutoff for it, then you *do* miss those interactions. if this is
infrequent, however, you may not notice. whether this is a good or bad
thing, is a different discussion.
axel.
> Thanks,
> Tom
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
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