Dear all,
I've recently seen that the compute temp/profile computes the average
velocity in each bin by summing the velocities of all particles in
a bin and dividing by the number of particles in that bin.
My question is: Would't it be physically more reasonable to compute the
center of mass motion in each bin and take that as the average velocity?
Best regards,
Rolf
yes, it probably would, for temperature calcs.
Steve
just made the change - see the 26Jul patch, and please
try it out …
Steve
Thanks for the patch. This new version of the compute provides slightly
different results than the old one. From what I can tell with my test runs
it is working fine.
Best, Rolf
the different answer is due to running a system with
atoms of more than one mass? If they are all the
same mass, the answer should be same as before …
Steve
In the test that I had done the particles had different masses.
I’ve redone the test with assigning the same mass to all particles.
Now the results were the same, so the changes seem to work fine.
Best, Rolf