From: Magnus Heltstrom (
Date: Sat Oct 11 2008 - 11:00:54 CDT

Hi all,

I have become a little bit puzzled over the use of

reinitvels $TEMP

if I use it like this

minimize $min
reinitvels $temperature

run $md

does this make any sense to my MD simulation or is the rescaling of
velocities to temperature(310 K) not representing any ensemble. I would like
to be in the NPT ensemble using the thermostats for this but is the
reinitvels destroying that?

all the best and thanks in advance


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