drop in Temp from NVT to NVE

From: S.K. Ghosh (skg30_at_cam.ac.uk)
Date: Wed Jul 02 2008 - 10:18:41 CDT

Hi NAMD users,

I had run an NVT with 2 fs timestep (and rigidbonds) and the temp of the
last step came to 308K. Then I ran an NVE with 1 fs timestep (and so
removed rigidbonds), using the velocities of the last step of NVT run as
the initializing temp. Interestingly, I saw that the velocity of 0th step
of this NVE run was computed as 213K. Could you please give me an insight
into why exactly this could have happened.

I guess it has got to do with how kinetic energy is calculated in the case
of rigidbonds. Does this also have something to do with reduction in
timestep of integration?


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