From: jadelman_at_berkeley.edu
Date: Wed Jul 18 2007 - 13:02:31 CDT
Searching through the NAMD documentation and the mailing list, I've been
unable to find where I would look to make sure that energy conservation is
being enforced in the extended system when using either a thermo- or
barostat for NVT or NPT simulations. My understanding is that TOTAL,
TOTAL2 and TOTAL3 are only telling you about the sum of the PE and KE for
the direct system.
Thanks,
Josh
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