Trung - I posted your your update to fix rigid/nvt as a 28Nov10
patch. Thanks for adding this.
I have a question though for you and Aidan. I thought the idea
with these thermostat energy calculations was to provide a
quantity that allowed the cummulative energy change to be
monitored, added to the system energy, and thus conservation
tracked over time. This is what fix temp/rescale and fix langevin
do for example. However both fix nvt and fix rigid/nvt appear
not to be doing the cummulative part. I.e. they just calculate
energy change on the current step, but don't add it to a running
total? Is this intentional, or am I misunderstanding how this
output quantity is supposed to be used?